loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
6ff9ad3d11
BSE-PES/Data/diatomics/F2/TZ/f2_f2-12.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

15836 lines
633 KiB
Plaintext
Raw Blame History

This file contains ambiguous Unicode characters

This file contains Unicode characters that might be confused with other characters. If you think that this is intentional, you can safely ignore this warning. Use the Escape button to reveal them.

************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 10:05:58 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 1.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.60000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F _2 F _1 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.830468 0.000000 1.000000 0.000000
IC 3.830468 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 131936.62 MHz ( 4.400932 cm-1)
@ Nuclear repulsion energy : 67.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.32 seconds
Total CPU time used in HERMIT: 0.34 seconds
Total wall time used in HERMIT: 0.09 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.603910 -2.313174 -0.553346
Huckel EHT eigenvalues for symmetry : 2
-1.010357
Huckel EHT eigenvalues for symmetry : 3
-1.010357
Huckel EHT eigenvalues for symmetry : 5
-26.486882 -1.226376 -0.186712
Huckel EHT eigenvalues for symmetry : 6
-0.449643
Huckel EHT eigenvalues for symmetry : 7
-0.449643
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:05:58 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -193.774493049 7.88D+00 -1.94D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.930131
@ MULPOP F _1 0.00; F _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -195.327029154 2.17D+00 -1.55D+00 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.917357
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -195.475041133 8.14D-01 -1.48D-01 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.940671
@ MULPOP F _1 0.00; F _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -195.493889555 1.01D-01 -1.88D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.933777
@ MULPOP F _1 -0.00; F _2 -0.00;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -195.494714878 2.16D-02 -8.25D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934316
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 6 -195.494741770 2.48D-03 -2.69D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934178
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -195.494742131 4.72D-04 -3.61D-07 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934192
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 8 -195.494742137 1.93D-05 -6.29D-09 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934188
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -195.494742137 1.48D-06 -1.31D-11 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 1.934188
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 10 -195.494742137 3.20D-07 -1.14D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -195.494742137390 3.20D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 3 1 1 0 2 1 1 0
Sym Hartree-Fock orbital energies
1 Ag -26.53893689 -3.05650479 -1.19556725 0.69433096 0.75988665
1.73932368 2.46961320 3.32002450 5.44318618 6.70837663
7.28957423 8.62420563 9.81026673 14.12202643 16.16019620
22.42943325
2 B3u -1.55669778 0.64169820 2.52832525 3.47618752 6.50816170
7.50085889 8.51093198 10.21718044
3 B2u -1.55669778 0.64169820 2.52832525 3.47618752 6.50816170
7.50085889 8.51093198 10.21718044
4 B1g 1.73932368 6.70837663 8.62420563
5 B1u -26.49326726 -1.22356232 0.56974586 1.48913310 2.31572173
2.75464840 3.77472379 4.92438104 8.57615966 8.57697385
9.63639396 10.47701791 10.71659177 19.01852184 22.45875641
87.54051487
6 B2g -0.20684836 1.02950359 3.29959835 5.10481728 8.03026423
8.03179285 10.00178066 14.40451658
7 B3g -0.20684836 1.02950359 3.29959835 5.10481728 8.03026423
8.03179285 10.00178066 14.40451658
8 Au 2.75464840 8.57615966 10.47701791
E(LUMO) : 0.56974586 au (symmetry 5)
- E(HOMO) : -0.20684836 au (symmetry 7)
------------------------------------------
gap : 0.77659421 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.152 0.030
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -195.494742137390
@ Nuclear repulsion: 67.500000000000
@ Electronic energy: -262.994742137390
@ Final gradient norm: 0.000000319541
Date and time (Linux) : Wed Oct 9 10:05:58 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7014 -0.0633 0.0289 -0.0642 -0.0145 -0.0000 0.1218
2 F :s -0.0076 0.5857 0.3349 0.0685 -0.1251 -0.0000 0.7604
3 F :s 0.0089 -0.0175 -0.0130 0.4474 -0.2333 0.0000 -0.8191
4 F :s -0.0006 -0.1569 0.1428 -1.8036 0.2148 0.0000 0.7653
5 F :pz -0.0162 -0.5840 0.7572 0.1982 0.1646 -0.0000 -0.3804
6 F :pz 0.0102 0.2008 -0.1413 0.2518 0.3054 0.0000 0.9251
7 F :pz 0.0064 0.1830 -0.1647 -0.2274 -1.6494 -0.0000 -1.1317
8 F :dxx 0.0002 -0.0069 0.0069 0.0491 -0.0065 -0.0061 -0.0831
9 F :dyy 0.0002 -0.0069 0.0069 0.0491 -0.0065 0.0061 -0.0831
10 F :dzz 0.0014 0.0227 -0.0186 0.0476 -0.0326 0.0000 -0.0464
11 F :dxx 0.0020 -0.0157 0.0054 0.3223 -0.1301 -0.2811 -0.6296
12 F :dyy 0.0020 -0.0157 0.0054 0.3223 -0.1301 0.2811 -0.6296
13 F :dzz -0.0004 -0.0069 -0.0098 0.4002 -0.0295 0.0000 0.1654
14 F :fxxz 0.0000 -0.0032 0.0001 -0.0172 -0.0226 0.0042 -0.0284
15 F :fyyz 0.0000 -0.0032 0.0001 -0.0172 -0.0226 -0.0042 -0.0284
16 F :fzzz 0.0002 -0.0092 0.0048 -0.0249 -0.0428 0.0000 -0.1207
Orbital 8 9 10 11 12 13
1 F :s -0.5853 0.4024 0.0000 0.4638 -0.0000 1.0066
2 F :s -2.6030 1.6313 -0.0000 1.6118 -0.0000 3.0351
3 F :s 0.4797 0.4909 -0.0000 -1.3534 -0.0000 -1.9108
4 F :s -0.4038 -1.0489 0.0000 -0.2574 0.0000 -0.1523
5 F :pz -1.0132 -1.5965 0.0000 0.4853 -0.0000 0.4008
6 F :pz 1.7045 3.5328 -0.0000 1.2527 -0.0000 -4.1733
7 F :pz -0.1353 0.7822 0.0000 -0.8812 -0.0000 -0.0539
8 F :dxx 0.0924 -0.0003 0.1523 0.0276 -0.3743 -0.1603
9 F :dyy 0.0924 -0.0003 -0.1523 0.0276 0.3743 -0.1603
10 F :dzz 0.1084 0.0784 -0.0000 -0.3618 -0.0000 -0.5096
11 F :dxx 0.5106 0.3415 -0.1306 -0.3920 0.1362 -0.6879
12 F :dyy 0.5106 0.3415 0.1306 -0.3920 -0.1362 -0.6879
13 F :dzz 0.8713 -0.9219 0.0000 0.2875 0.0000 0.2077
14 F :fxxz -0.1118 -0.1302 -0.2588 -0.1494 -0.1648 0.6173
15 F :fyyz -0.1118 -0.1302 0.2588 -0.1494 0.1648 0.6173
16 F :fzzz -0.1868 -0.2809 0.0000 -0.4424 0.0000 0.4666
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7675 -0.1492 -0.1446 -2.1725 0.0000 -0.7487 0.2282
2 F :px -0.0856 -0.6576 0.8665 3.5618 0.0000 0.9552 2.8836
3 F :px -0.1816 0.7725 -0.1834 0.2059 -0.0000 0.1534 -0.4382
4 F :dxz -0.0369 0.0287 0.0141 0.0399 0.0000 -0.6686 -0.0690
5 F :dxz -0.0298 0.0188 0.7505 -0.1243 -0.0000 0.4372 -0.0175
6 F :fxxx -0.0002 0.0514 -0.0391 -0.2630 -0.1290 -0.0775 -0.5261
7 F :fxyy -0.0002 0.0514 -0.0391 -0.2630 0.3871 -0.0775 -0.5261
8 F :fxzz 0.0104 0.0469 -0.0552 -0.3126 -0.0000 0.0341 -0.4863
Orbital 8
1 F :px 1.2116
2 F :px -1.2115
3 F :px -0.3624
4 F :dxz -0.4581
5 F :dxz 0.5272
6 F :fxxx 0.2629
7 F :fxyy 0.2629
8 F :fxzz -0.4923
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7675 -0.1492 -0.1446 -2.1725 0.0000 -0.7487 0.2282
2 F :py -0.0856 -0.6576 0.8665 3.5618 -0.0000 0.9552 2.8836
3 F :py -0.1816 0.7725 -0.1834 0.2059 -0.0000 0.1534 -0.4382
4 F :dyz -0.0369 0.0287 0.0141 0.0399 -0.0000 -0.6686 -0.0690
5 F :dyz -0.0298 0.0188 0.7505 -0.1243 0.0000 0.4372 -0.0175
6 F :fxxy -0.0002 0.0514 -0.0391 -0.2630 0.3871 -0.0775 -0.5261
7 F :fyyy -0.0002 0.0514 -0.0391 -0.2630 -0.1290 -0.0775 -0.5261
8 F :fyzz 0.0104 0.0469 -0.0552 -0.3126 0.0000 0.0341 -0.4863
Orbital 8
1 F :py 1.2116
2 F :py -1.2115
3 F :py -0.3624
4 F :dyz -0.4581
5 F :dyz 0.5272
6 F :fxxy 0.2629
7 F :fyyy 0.2629
8 F :fyzz -0.4923
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy 0.0121 -0.3045 0.7486
2 F :dxy 0.5623 0.2613 -0.2724
3 F :fxyz -0.0084 0.5177 0.3296
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7042 0.0012 -0.0481 0.0624 -0.0717 -0.0000 -0.1727
2 F :s -0.0083 0.6172 -0.4027 -0.0238 0.1241 -0.0000 -1.0712
3 F :s 0.0072 -0.0101 0.1733 -0.7972 0.1243 0.0000 1.7769
4 F :s -0.0020 0.2577 -11.2542 21.9966 -7.2785 -0.0000 -16.8400
5 F :pz -0.0179 0.3857 -0.0721 -0.1789 -0.1811 -0.0000 -0.9733
6 F :pz 0.0136 -0.0300 0.2135 -1.5230 -0.2508 0.0000 0.9761
7 F :pz 0.0064 -0.1059 4.0226 -5.5155 2.2098 0.0000 3.9888
8 F :dxx 0.0001 0.0032 0.0134 -0.0763 0.0291 0.0028 0.1681
9 F :dyy 0.0001 0.0032 0.0134 -0.0763 0.0291 -0.0028 0.1681
10 F :dzz 0.0025 -0.0059 0.0230 -0.0419 0.0051 0.0000 0.0977
11 F :dxx 0.0009 0.0060 0.2119 -0.7447 0.4025 -0.5449 1.5319
12 F :dyy 0.0009 0.0060 0.2119 -0.7447 0.4025 0.5449 1.5319
13 F :dzz 0.0011 -0.0156 0.0631 -0.5083 -0.2918 0.0000 1.4361
14 F :fxxz -0.0003 0.0001 0.0102 0.0510 0.0507 0.0308 -0.0864
15 F :fyyz -0.0003 0.0001 0.0102 0.0510 0.0507 -0.0308 -0.0864
16 F :fzzz -0.0010 0.0023 0.0148 0.0288 0.0609 -0.0000 -0.0659
Orbital 8 9 10 11 12
1 F :s -0.3259 -0.0000 -0.1794 0.0540 -0.0000
2 F :s -1.8169 -0.0000 -0.1200 0.2855 -0.0000
3 F :s 0.5984 -0.0000 3.3049 -0.6669 0.0000
4 F :s -7.3658 0.0000 -8.0854 -2.9490 -0.0000
5 F :pz 1.9964 -0.0000 0.7118 0.7683 0.0000
6 F :pz -1.9207 0.0000 -2.3915 0.2768 -0.0000
7 F :pz 1.3630 -0.0000 1.2099 0.4592 -0.0000
8 F :dxx 0.0033 -0.3039 0.3340 -0.0860 -0.3203
9 F :dyy 0.0033 0.3039 0.3340 -0.0860 0.3203
10 F :dzz 0.2510 0.0000 0.2376 0.0240 0.0000
11 F :dxx 0.8537 0.4358 1.2269 0.2869 -0.1576
12 F :dyy 0.8537 -0.4358 1.2269 0.2869 0.1576
13 F :dzz 0.2626 -0.0000 1.9719 -0.2236 0.0000
14 F :fxxz 0.2029 -0.3475 -0.1830 -0.4987 0.5430
15 F :fyyz 0.2029 0.3475 -0.1830 -0.4987 -0.5430
16 F :fzzz 0.1171 -0.0000 -0.2694 0.1835 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7563 -0.3527 -0.9289 2.8239 0.0000 0.4315 -1.0345
2 F :px 0.0755 -0.5358 -1.5186 -7.6676 -0.0000 0.8297 8.2521
3 F :px 0.4566 2.1892 -1.0078 -0.5709 -0.0000 0.6994 -0.1616
4 F :dxz 0.0115 -0.0110 0.0743 0.0938 0.0000 0.0819 -0.1173
5 F :dxz -0.0091 -0.2997 2.5094 2.3798 0.0000 -2.0060 -2.1631
6 F :fxxx 0.0019 0.0427 -0.0266 0.3359 -0.1668 0.1044 -0.7966
7 F :fxyy 0.0019 0.0427 -0.0266 0.3359 0.5005 0.1044 -0.7966
8 F :fxzz 0.0013 0.0816 -0.2291 0.1471 -0.0000 0.8758 -0.2229
Orbital 8
1 F :px 1.2986
2 F :px 0.0689
3 F :px 0.0543
4 F :dxz -1.4829
5 F :dxz -1.3923
6 F :fxxx 0.1042
7 F :fxyy 0.1042
8 F :fxzz 1.0315
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7563 -0.3527 -0.9289 2.8239 0.0000 0.4315 -1.0345
2 F :py 0.0755 -0.5358 -1.5186 -7.6676 -0.0000 0.8297 8.2521
3 F :py 0.4566 2.1892 -1.0078 -0.5709 -0.0000 0.6994 -0.1616
4 F :dyz 0.0115 -0.0110 0.0743 0.0938 0.0000 0.0819 -0.1173
5 F :dyz -0.0091 -0.2997 2.5094 2.3798 0.0000 -2.0060 -2.1631
6 F :fxxy 0.0019 0.0427 -0.0266 0.3359 0.5005 0.1044 -0.7966
7 F :fyyy 0.0019 0.0427 -0.0266 0.3359 -0.1668 0.1044 -0.7966
8 F :fyzz 0.0013 0.0816 -0.2291 0.1471 -0.0000 0.8758 -0.2229
Orbital 8
1 F :py 1.2986
2 F :py 0.0689
3 F :py 0.0543
4 F :dyz -1.4829
5 F :dyz -1.3923
6 F :fxxy 0.1042
7 F :fyyy 0.1042
8 F :fyzz 1.0315
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0056 -0.6077 0.6405
2 F :dxy 1.0898 0.8715 0.3152
3 F :fxyz -0.0617 -0.6950 -1.0859
Total CPU time used in SIRIUS : 0.27 seconds
Total wall time used in SIRIUS : 0.06 seconds
Date and time (Linux) : Wed Oct 9 10:05:58 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -196.0117027881211698
Iter. 1: Coupled cluster CC2 energy : -196.0116688790299122
Iter. 2: Coupled cluster CC2 energy : -196.0132174183748361
Iter. 3: Coupled cluster CC2 energy : -196.0133719118521469
Iter. 4: Coupled cluster CC2 energy : -196.0133492545643605
Iter. 5: Coupled cluster CC2 energy : -196.0133478667390534
Iter. 6: Coupled cluster CC2 energy : -196.0133483359234106
Iter. 7: Coupled cluster CC2 energy : -196.0133483774879437
Iter. 8: Coupled cluster CC2 energy : -196.0133483684037969
CC2 energy converged to within 0.10D-07 is -196.013348368404
Final 2-norm of the CC vector function: 6.01336145D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.4947421374
Total MP2 energy: -196.0117027881
Total CC2 energy: -196.0133483684
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8132830914 22.1305586721
2 0.9586986602 26.0875175848
3 1.3372776955 36.3891771677
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.200065276983025
@@ 1 2 -195.054649708183518
@@ 1 3 -194.676070672901432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.1306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4540 %
Double Excitation Contribution : 1.5460 %
||T1||/||T2|| : 7.9802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.700811 |
| 7 7 | 1 1 | 89 | | 0.700813 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.042092 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.042093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.024868
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6340 %
Double Excitation Contribution : 2.3660 %
||T1||/||T2|| : 6.4238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.677624 |
| 7 7 | 1 1 | 89 | | 0.677624 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.045958 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.075109 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.045957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197620
Printed all double excitations greater than 0.030764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9999 %
Double Excitation Contribution : 5.0001 %
||T1||/||T2|| : 4.3589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.255765 |
| 5 5 | 1 2 | 68 | | 0.924038 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 68 27 | 2305 | 0.044725 |
| 6 5 6 5 | 1 1 1 2 | 82 68 | 3389 | -0.080065 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | 3984 | -0.080066 |
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.065440 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | -0.065441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.194936
Printed all double excitations greater than 0.044722
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7471240665 20.3302800269
2 0.7814503322 21.2643452315
3 1.2610386721 34.3146078113
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.266224301872910
@@ 1 2 -195.231898036167621
@@ 1 3 -194.752309696259886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5352 %
Double Excitation Contribution (+/-): 0.2389 % / 0.2259 %
||T1||/||T2|| : 14.6337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.697935 |
| 7 7 | 1 1 | 89 | | 0.697935 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.028884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.013635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4427 %
Double Excitation Contribution (+/-): 0.1599 % / 0.3974 %
||T1||/||T2|| : 13.3578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.703400 |
| 7 7 | 1 1 | 89 | | -0.703400 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.033632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 34.3146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9310 %
Double Excitation Contribution (+/-): 0.3127 % / 0.7563 %
||T1||/||T2|| : 9.6199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.531763 |
| 1 1 | 2 3 | 28 | | 0.206256 |
| 5 5 | 1 2 | 68 | | -0.798266 |
+-----------------------------------------------------------------------------+
| 6 5 6 5 | 1 1 1 2 | 82 68 | (+) 3389 | 0.021582 |
| 6 5 6 5 | 1 1 1 2 | 82 68 | (-) 3389 | 0.032518 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (+) 3984 | 0.021582 |
| 7 5 7 5 | 1 1 1 2 | 89 68 | (-) 3984 | 0.032518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020679
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4014368562 10.9236525297
2 1.2699915284 34.5582274230
3 1.3377879688 36.4030624095
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.611911512219507
@@ 2 2 -194.743356839994078
@@ 2 3 -194.675560399640631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9251 %
Double Excitation Contribution : 3.0749 %
||T1||/||T2|| : 5.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.982682 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.043683 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.091421 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.077888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.035071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8723 %
Double Excitation Contribution : 3.1277 %
||T1||/||T2|| : 5.5653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | 0.978296 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | 5022 | -0.081462 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | 5029 | -0.061877 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.049024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4264 %
Double Excitation Contribution : 3.5736 %
||T1||/||T2|| : 5.1945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | -0.973859 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 14 7 1 2 | 65 20 | 1357 | -0.057552 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | 1412 | 0.070734 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | 1419 | 0.066739 |
| 8 1 3 5 | 3 9 1 1 | 38 65 | 13774 | -0.038242 |
| 2 1 5 5 | 7 9 2 1 | 52 65 | 13788 | -0.038913 |
| 1 1 6 5 | 7 9 1 1 | 59 65 | 13795 | -0.039177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.037808
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3834262296 10.4335584486
2 1.2285413159 33.4303097654
3 1.3246490788 36.0455350268
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.629922138847832
@@ 2 2 -194.784807052482165
@@ 2 3 -194.688699289597338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9949 %
Double Excitation Contribution (+/-): 0.3209 % / 0.6842 %
||T1||/||T2|| : 9.9243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.991098 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.041377 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.034303 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.038623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1067 %
Double Excitation Contribution (+/-): 0.2845 % / 0.6088 %
||T1||/||T2|| : 10.5330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.257079 |
| 5 6 | 2 1 | 53 | | 0.946817 |
+-----------------------------------------------------------------------------+
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.028854 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (+) 5029 | -0.022176 |
| 5 5 6 5 | 14 7 1 2 | 65 74 | (-) 5029 | 0.029108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8451 %
Double Excitation Contribution (+/-): 0.3218 % / 0.8332 %
||T1||/||T2|| : 9.2512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 15 | | 0.949042 |
| 5 6 | 2 1 | 53 | | -0.269245 |
+-----------------------------------------------------------------------------+
| 5 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | -0.023014 |
| 5 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | 0.035829 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (+) 1419 | -0.026285 |
| 5 1 6 1 | 8 8 1 2 | 59 21 | (-) 1419 | 0.032189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021494
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4014371127 10.9236595104
2 1.2699917303 34.5582329168
3 1.3377877900 36.4030575441
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.611911255680951
@@ 3 2 -194.743356638100323
@@ 3 3 -194.675560578439530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9251 %
Double Excitation Contribution : 3.0749 %
||T1||/||T2|| : 5.6144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.982682 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.043684 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.077886 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.091422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196901
Printed all double excitations greater than 0.035071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 34.5582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8722 %
Double Excitation Contribution : 3.1278 %
||T1||/||T2|| : 5.5652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | 0.978296 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | 5307 | -0.061877 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | 5314 | -0.081463 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.049022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.4031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4264 %
Double Excitation Contribution : 3.5736 %
||T1||/||T2|| : 5.1945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.973858 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | 1412 | -0.066738 |
| 5 1 7 1 | 11 7 1 2 | 65 20 | 1357 | 0.057553 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | 1419 | -0.070733 |
| 5 1 3 5 | 14 9 1 1 | 38 65 | 13774 | 0.038242 |
| 3 1 5 5 | 7 9 2 1 | 52 65 | 13788 | 0.039177 |
| 1 1 7 5 | 4 9 1 1 | 59 65 | 13795 | 0.038913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196394
Printed all double excitations greater than 0.037808
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3834261593 10.4335565373
2 1.2285413269 33.4303100643
3 1.3246493136 36.0455414155
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.629922209087056
@@ 3 2 -194.784807041496123
@@ 3 3 -194.688699054816340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9949 %
Double Excitation Contribution (+/-): 0.3209 % / 0.6843 %
||T1||/||T2|| : 9.9243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.991098 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.038623 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.041378 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.034302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 33.4303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1067 %
Double Excitation Contribution (+/-): 0.2845 % / 0.6088 %
||T1||/||T2|| : 10.5330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | 0.257077 |
| 5 7 | 2 1 | 56 | | 0.946817 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.029108 |
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.028854 |
| 4 5 1 6 | 1 8 3 1 | 7 59 | (+) 8961 | 0.022176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8450 %
Double Excitation Contribution (+/-): 0.3218 % / 0.8332 %
||T1||/||T2|| : 9.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 15 | | -0.949042 |
| 5 7 | 2 1 | 56 | | 0.269245 |
+-----------------------------------------------------------------------------+
| 8 1 6 1 | 1 8 1 2 | 52 21 | (+) 1412 | 0.026285 |
| 8 1 6 1 | 1 8 1 2 | 52 21 | (-) 1412 | -0.032188 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | (+) 1419 | 0.023013 |
| 5 1 7 1 | 5 8 1 2 | 59 21 | (-) 1419 | -0.035828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021494
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8065532594 21.9474306269
2 0.8132826558 22.1305468176
3 1.5532593043 42.2663357077
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.206795109019168
@@ 4 2 -195.200065712626952
@@ 4 3 -194.460089064078517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1863 %
Double Excitation Contribution : 1.8137 %
||T1||/||T2|| : 7.3578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.699545 |
| 7 6 | 1 1 | 30 | | -0.699545 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.037886 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.037886 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.037886 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.037886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198178
Printed all double excitations greater than 0.026934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9714 %
Double Excitation Contribution : 2.0286 %
||T1||/||T2|| : 6.9495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.699092 |
| 7 6 | 1 1 | 30 | | 0.699092 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.039234 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.044753 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.039234 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.044753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0157 %
Double Excitation Contribution : 99.9843 %
||T1||/||T2|| : 0.0125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.008100 |
| 7 6 | 1 1 | 30 | | 0.008100 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.999916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002505
Printed all double excitations greater than 0.199984
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7814493620 21.2643188303
2 0.8067900143 21.9538730567
3 1.5532575203 42.2662871608
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.231899006393547
@@ 4 2 -195.206558354073451
@@ 4 3 -194.460090848145114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4426 %
Double Excitation Contribution (+/-): 0.1599 % / 0.3974 %
||T1||/||T2|| : 13.3572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.703400 |
| 7 6 | 1 1 | 30 | | 0.703400 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.015451 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018180 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.015451 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3638 %
Double Excitation Contribution (+/-): 0.1664 % / 0.4698 %
||T1||/||T2|| : 12.4975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.703778 |
| 7 6 | 1 1 | 30 | | 0.703778 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.016297 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021833 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | -0.016297 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.021833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.015952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 42.2663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0633 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9366 %
||T1||/||T2|| : 0.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.005603 |
| 3 2 | 1 1 | 10 | | 0.005603 |
| 6 7 | 1 1 | 37 | | -0.015991 |
| 7 6 | 1 1 | 30 | | 0.015991 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.999678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.005031
Printed all double excitations greater than 0.199937
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4175452669 11.3619846827
2 0.4505827884 12.2609813729
3 1.2981177102 35.3235797627
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.595803101501531
@@ 5 2 -195.562765580026024
@@ 5 3 -194.715230658177973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7495 %
Double Excitation Contribution : 2.2505 %
||T1||/||T2|| : 6.5905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.698555 |
| 3 7 | 1 1 | 90 | | 0.698557 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.036045 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.058211 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.036046 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.058211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.197737
Printed all double excitations greater than 0.030003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4834 %
Double Excitation Contribution : 2.5166 %
||T1||/||T2|| : 6.2238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.697268 |
| 3 7 | 1 1 | 90 | | 0.697268 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.046625 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.059701 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.046625 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.059701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197467
Printed all double excitations greater than 0.031728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 35.3236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7016 %
Double Excitation Contribution : 4.2984 %
||T1||/||T2|| : 4.7185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 2 | 71 | | 0.225777 |
| 5 1 | 1 3 | 29 | | -0.938381 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.057163 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.082287 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | 0.082287 |
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.050582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.041465
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 83
Start vector guessed from diagonal
... selected element no. 90
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3751610550 10.2086516072
2 0.4020555514 10.9404880823
3 1.2473563067 33.9422917095
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.638187313439602
@@ 5 2 -195.611292817024491
@@ 5 3 -194.765992061659631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3672 %
Double Excitation Contribution (+/-): 0.2142 % / 0.4186 %
||T1||/||T2|| : 12.5309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.702078 |
| 3 7 | 1 1 | 90 | | 0.702078 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.019057 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.017555 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.020848 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.017555 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020848 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.019057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.015910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3015 %
Double Excitation Contribution (+/-): 0.2022 % / 0.4963 %
||T1||/||T2|| : 11.9233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.703734 |
| 3 7 | 1 1 | 90 | | 0.703734 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.022621 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.021290 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.022621 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.021290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8473 %
Double Excitation Contribution (+/-): 0.3884 % / 0.7643 %
||T1||/||T2|| : 9.2603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | 0.421577 |
| 1 5 | 2 2 | 71 | | 0.208386 |
| 5 1 | 1 3 | 29 | | -0.867766 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | 0.030509 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.036290 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | 0.030509 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.036290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021473
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4520612683 12.3012128576
2 0.5456930407 14.8490629923
3 1.3484556180 36.6933439108
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.561287100123621
@@ 6 2 -195.467655327663806
@@ 6 3 -194.664892750427470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7651 %
Double Excitation Contribution : 2.2349 %
||T1||/||T2|| : 6.6140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.948833 |
| 1 6 | 2 1 | 54 | | -0.272837 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.065375 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.052725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1992 %
Double Excitation Contribution : 2.8008 %
||T1||/||T2|| : 5.8911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.270538 |
| 1 6 | 2 1 | 54 | | 0.946444 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.079497 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.066648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197179
Printed all double excitations greater than 0.033471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8642 %
Double Excitation Contribution : 4.1358 %
||T1||/||T2|| : 4.8144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 46 | | 0.960291 |
+-----------------------------------------------------------------------------+
| 5 6 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.048593 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.053166 |
| 6 5 1 5 | 4 11 3 1 | 18 64 | 10830 | 0.044097 |
| 6 5 1 5 | 5 12 1 1 | 5 65 | 10885 | -0.064819 |
| 6 5 1 5 | 5 12 2 1 | 12 65 | 10892 | -0.060753 |
| 8 5 1 7 | 3 5 3 1 | 9 59 | 18415 | -0.052376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040673
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 53
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4277897437 11.6407510769
2 0.5368491653 14.6084088990
3 1.3280865752 36.1390740629
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.585558624702884
@@ 6 2 -195.476499203133244
@@ 6 3 -194.685261793166575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2849 %
Double Excitation Contribution (+/-): 0.2269 % / 0.4882 %
||T1||/||T2|| : 11.7831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.974641 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.029208 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.022560 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.026758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1125 %
Double Excitation Contribution (+/-): 0.2694 % / 0.6181 %
||T1||/||T2|| : 10.5675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.974967 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.036553 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.029661 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2331 %
Double Excitation Contribution (+/-): 0.1808 % / 0.5860 %
||T1||/||T2|| : 11.3753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 3 1 | 55 | | 0.507693 |
| 2 5 | 1 2 | 46 | | -0.682351 |
| 4 7 | 1 1 | 66 | | -0.507699 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.017842 |
| 6 5 1 5 | 5 12 1 1 | 5 65 | (-) 10885 | -0.022134 |
| 6 5 1 5 | 5 12 2 1 | 12 65 | (-) 10892 | -0.020619 |
| 8 5 1 7 | 3 5 3 1 | 9 59 | (-) 18415 | -0.018178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017514
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4520612269 12.3012117316
2 0.5456929811 14.8490613703
3 1.3484551750 36.6933318564
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.561287141502760
@@ 7 2 -195.467655387270923
@@ 7 3 -194.664893193420795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7651 %
Double Excitation Contribution : 2.2349 %
||T1||/||T2|| : 6.6140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.948833 |
| 1 7 | 2 1 | 57 | | -0.272837 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.052725 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.065376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1992 %
Double Excitation Contribution : 2.8008 %
||T1||/||T2|| : 5.8911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.270538 |
| 1 7 | 2 1 | 57 | | 0.946444 |
+-----------------------------------------------------------------------------+
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.066649 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.079497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.197179
Printed all double excitations greater than 0.033471
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.6933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8640 %
Double Excitation Contribution : 4.1360 %
||T1||/||T2|| : 4.8143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 46 | | 0.960288 |
+-----------------------------------------------------------------------------+
| 5 7 1 5 | 3 6 1 2 | 3 50 | 4707 | 0.048593 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.053171 |
| 7 5 1 5 | 4 11 3 1 | 18 64 | 13754 | 0.044096 |
| 7 5 1 5 | 5 12 1 1 | 5 65 | 13809 | -0.060754 |
| 7 5 1 5 | 5 12 2 1 | 12 65 | 13816 | -0.064820 |
| 8 6 1 5 | 3 4 1 2 | 3 48 | 17936 | -0.052388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040675
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.***
3 1.38953903D+00 1.60259211D-02 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.42782089
2 0.53685195
3 1.38953903
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.01602592
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4277898816 11.6407548303
2 0.5368485331 14.6083916958
3 1.3280851291 36.1390347111
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.585558486768775
@@ 7 2 -195.476499835338956
@@ 7 3 -194.685263239317806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2849 %
Double Excitation Contribution (+/-): 0.2269 % / 0.4882 %
||T1||/||T2|| : 11.7829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.974641 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.022562 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.026761 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.029211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.016913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1125 %
Double Excitation Contribution (+/-): 0.2694 % / 0.6181 %
||T1||/||T2|| : 10.5674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.974968 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.029660 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033857 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.036554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.199110
Printed all double excitations greater than 0.018842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 36.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2330 %
Double Excitation Contribution (+/-): 0.1808 % / 0.5861 %
||T1||/||T2|| : 11.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 3 1 | 58 | | 0.507682 |
| 3 5 | 1 2 | 46 | | 0.682373 |
| 4 6 | 1 1 | 53 | | 0.507682 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.017848 |
| 7 5 1 5 | 5 12 1 1 | 5 65 | (-) 13809 | 0.020620 |
| 7 5 1 5 | 5 12 2 1 | 12 65 | (-) 13816 | 0.022135 |
| 8 6 1 5 | 3 4 1 2 | 3 48 | (-) 17936 | 0.018169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017515
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4175452850 11.3619851747
2 0.4225862470 11.4991567301
3 1.6775963012 45.6497175018
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.595803083421430
@@ 8 2 -195.590762121363554
@@ 8 3 -194.335752067179925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7495 %
Double Excitation Contribution : 2.2505 %
||T1||/||T2|| : 6.5905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.698561 |
| 3 6 | 1 1 | 30 | | 0.698552 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.045433 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.048825 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.045433 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.197737
Printed all double excitations greater than 0.030003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8283 %
Double Excitation Contribution : 2.1717 %
||T1||/||T2|| : 6.7118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.698784 |
| 3 6 | 1 1 | 30 | | -0.698765 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.042551 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.048909 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.042550 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197816
Printed all double excitations greater than 0.029473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.6497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0387 %
Double Excitation Contribution : 99.9613 %
||T1||/||T2|| : 0.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.005095 |
| 2 7 | 2 1 | 38 | | 0.011146 |
| 2 7 | 3 1 | 39 | | -0.006388 |
| 3 6 | 1 1 | 30 | | -0.005097 |
| 3 6 | 2 1 | 31 | | 0.011144 |
| 3 6 | 3 1 | 32 | | -0.006393 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.706947 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.706985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003935
Printed all double excitations greater than 0.199961
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4020555520 10.9404881005
2 0.4245880782 11.5536293274
3 1.6777688911 45.6544139107
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.611292816355331
@@ 8 2 -195.588760290182591
@@ 8 3 -194.335579477322625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3015 %
Double Excitation Contribution (+/-): 0.2022 % / 0.4963 %
||T1||/||T2|| : 11.9233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.703734 |
| 3 6 | 1 1 | 30 | | 0.703734 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.021105 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022807 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.021105 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2472 %
Double Excitation Contribution (+/-): 0.2142 % / 0.5386 %
||T1||/||T2|| : 11.4819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.703840 |
| 3 6 | 1 1 | 30 | | 0.703840 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.022951 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023184 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.022951 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 45.6544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0014 %
Double Excitation Contribution (+/-): 99.9986 % / 0.0000 %
||T1||/||T2|| : 0.0037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.000768 |
| 2 7 | 3 1 | 39 | | 0.002400 |
| 3 6 | 1 1 | 30 | | -0.000768 |
| 3 6 | 3 1 | 32 | | -0.002400 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | 0.999993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.000744
Printed all double excitations greater than 0.199999
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -196.0133483684037969
Iter. 1: Coupled cluster CCSD energy : -196.0090966667843588
Iter. 2: Coupled cluster CCSD energy : -196.0135325418741274
Iter. 3: Coupled cluster CCSD energy : -196.0138959909281198
Iter. 4: Coupled cluster CCSD energy : -196.0138507951395468
Iter. 5: Coupled cluster CCSD energy : -196.0138547662858173
Iter. 6: Coupled cluster CCSD energy : -196.0138542332612985
Iter. 7: Coupled cluster CCSD energy : -196.0138538865477926
Iter. 8: Coupled cluster CCSD energy : -196.0138537893526802
Iter. 9: Coupled cluster CCSD energy : -196.0138537847083740
CCSD energy converged to within 0.10D-07 is -196.013853784708
Final 2-norm of the CC vector function: 2.80167768D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.4947421374
Total RSTAR energy: -196.0133483684
Total CCSD energy: -196.0138537847
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8095041650 22.0277288521
2 0.9643252217 26.2406241100
3 1.0693358935 29.0981098469
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.204349619754652
@@ 1 2 -195.049528563045584
@@ 1 3 -194.944517891232380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9367 %
Double Excitation Contribution : 2.0633 %
||T1||/||T2|| : 6.8895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.698860 |
| 7 7 | 1 1 | 89 | | 0.698860 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.048291 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.048291 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.038029 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.038029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.028728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0562 %
Double Excitation Contribution : 2.9438 %
||T1||/||T2|| : 5.7420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.672692 |
| 7 7 | 1 1 | 89 | | 0.672692 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.046379 |
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.065265 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.046379 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.043668 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | 14286 | -0.039446 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.043668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.197034
Printed all double excitations greater than 0.034315
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3548 %
Double Excitation Contribution : 98.6452 %
||T1||/||T2|| : 0.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.027965 |
| 3 3 | 1 1 | 47 | | -0.027965 |
| 6 6 | 1 1 | 82 | | 0.075523 |
| 7 7 | 1 1 | 89 | | 0.075523 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.417494 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.417494 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.690478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.023279
Printed all double excitations greater than 0.198641
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7442339895 20.2516370318
2 0.7788024914 21.1922938173
3 1.1156459367 30.3582702255
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.269619795158491
@@ 1 2 -195.235051293303684
@@ 1 3 -194.898207848021144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5082 %
Double Excitation Contribution (+/-): 0.2640 % / 0.2278 %
||T1||/||T2|| : 14.2237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.697666 |
| 7 7 | 1 1 | 89 | | 0.697666 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030169 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.016324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199508
Printed all double excitations greater than 0.014026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3587 %
Double Excitation Contribution (+/-): 0.1364 % / 0.5049 %
||T1||/||T2|| : 12.4475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.702979 |
| 7 7 | 1 1 | 89 | | -0.702979 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.036722 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.024298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4738 %
Double Excitation Contribution (+/-): 99.2540 % / 0.2722 %
||T1||/||T2|| : 0.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.031427 |
| 3 3 | 1 1 | 47 | | -0.031427 |
| 6 6 | 1 1 | 82 | | 0.036748 |
| 7 7 | 1 1 | 89 | | 0.036748 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.987086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.013767
Printed all double excitations greater than 0.199526
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4075790596 11.0907903858
2 1.1153983921 30.3515341943
3 1.2134441966 33.0194962522
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.606274725140423
@@ 2 2 -194.898455392619411
@@ 2 3 -194.800409588064639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9338 %
Double Excitation Contribution : 3.0662 %
||T1||/||T2|| : 5.6226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.982441 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.046015 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.093326 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.070979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0300 %
Double Excitation Contribution : 99.9700 %
||T1||/||T2|| : 0.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.005122 |
| 1 2 | 2 1 | 23 | | -0.004816 |
| 2 1 | 1 3 | 15 | | 0.014252 |
| 5 6 | 2 1 | 53 | | 0.006267 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.314666 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.414502 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.790504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.003467
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9447 %
Double Excitation Contribution : 87.0553 %
||T1||/||T2|| : 0.3856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 2 1 | 53 | | -0.349487 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.223887 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.675787 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.403750 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.274588 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.241058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.071957
Printed all double excitations greater than 0.186607
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3890215679 10.5858153498
2 1.0644808203 28.9659965844
3 1.1109724976 30.2310994791
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.624832216817481
@@ 2 2 -194.949372964440471
@@ 2 3 -194.902881287101792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0929 %
Double Excitation Contribution (+/-): 0.2390 % / 0.6681 %
||T1||/||T2|| : 10.4518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.991178 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.041588 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.028779 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.036416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0794 %
Double Excitation Contribution (+/-): 45.7922 % / 54.1284 %
||T1||/||T2|| : 0.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.022374 |
| 1 2 | 2 1 | 23 | | -0.006519 |
| 2 1 | 1 3 | 15 | | 0.015282 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.537734 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.644876 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.238554 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.378170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.005635
Printed all double excitations greater than 0.199921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6804 %
Double Excitation Contribution (+/-): 52.3735 % / 45.9461 %
||T1||/||T2|| : 0.1307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.064922 |
| 5 6 | 2 1 | 53 | | 0.108005 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.203533 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.525875 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.687426 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.335972 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.025926
Printed all double excitations greater than 0.198313
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4075790599 11.0907903960
2 1.1153983914 30.3515341761
3 1.2134441958 33.0194962289
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.606274724765683
@@ 3 2 -194.898455393287975
@@ 3 3 -194.800409588923230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9338 %
Double Excitation Contribution : 3.0662 %
||T1||/||T2|| : 5.6226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.982441 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.046015 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.070979 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.093326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196910
Printed all double excitations greater than 0.035021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 30.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0300 %
Double Excitation Contribution : 99.9700 %
||T1||/||T2|| : 0.0173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.005122 |
| 1 3 | 2 1 | 26 | | -0.004816 |
| 3 1 | 1 3 | 15 | | 0.014252 |
| 5 7 | 2 1 | 56 | | 0.006267 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.414495 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.314658 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.790512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.003467
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 33.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.9446 %
Double Excitation Contribution : 87.0554 %
||T1||/||T2|| : 0.3856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 2 1 | 56 | | -0.349487 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.223889 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.403744 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.675792 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.274583 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.241057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.071957
Printed all double excitations greater than 0.186607
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3890215679 10.5858153507
2 1.0644808204 28.9659965893
3 1.1109724976 30.2310994782
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.624832216784910
@@ 3 2 -194.949372964263546
@@ 3 3 -194.902881287135472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0929 %
Double Excitation Contribution (+/-): 0.2390 % / 0.6681 %
||T1||/||T2|| : 10.4518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.991178 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.036416 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.041588 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.028779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0794 %
Double Excitation Contribution (+/-): 45.7922 % / 54.1284 %
||T1||/||T2|| : 0.0282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.022374 |
| 1 3 | 2 1 | 26 | | 0.006519 |
| 3 1 | 1 3 | 15 | | -0.015282 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.238576 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.537712 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.644876 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.378192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.005635
Printed all double excitations greater than 0.199921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.2311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6804 %
Double Excitation Contribution (+/-): 52.3735 % / 45.9461 %
||T1||/||T2|| : 0.1307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.064922 |
| 5 7 | 2 1 | 56 | | 0.108005 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.525864 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.687426 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.335982 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | 0.203533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.025926
Printed all double excitations greater than 0.198313
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8036204273 21.8676242063
2 0.8095043454 22.0277337618
3 1.0863676385 29.5615672058
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.210233357405400
@@ 4 2 -195.204349439326279
@@ 4 3 -194.927486146158600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5886 %
Double Excitation Contribution : 2.4114 %
||T1||/||T2|| : 6.3616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.697289 |
| 7 6 | 1 1 | 30 | | -0.697289 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.042952 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.042952 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042952 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.042952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197574
Printed all double excitations greater than 0.031057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1101 %
Double Excitation Contribution : 2.8899 %
||T1||/||T2|| : 5.7968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.695904 |
| 7 6 | 1 1 | 30 | | 0.695904 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.042899 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.053268 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.042899 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.053268 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.043126 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.043126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.197089
Printed all double excitations greater than 0.034000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.5616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2083 %
Double Excitation Contribution : 99.7917 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | -0.014222 |
| 3 2 | 1 1 | 10 | | -0.014222 |
| 6 7 | 1 1 | 37 | | 0.028879 |
| 7 6 | 1 1 | 30 | | 0.028879 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.625791 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.487966 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.487966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.009129
Printed all double excitations greater than 0.199792
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7788024895 21.1922937648
2 0.8031916271 21.8559559589
3 1.0483378841 28.5267249448
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.235051295234086
@@ 4 2 -195.210662157622352
@@ 4 3 -194.965515900656698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.1923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3587 %
Double Excitation Contribution (+/-): 0.1364 % / 0.5049 %
||T1||/||T2|| : 12.4475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.702979 |
| 7 6 | 1 1 | 30 | | 0.702979 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021101 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021101 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.016404 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.016404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2146 %
Double Excitation Contribution (+/-): 0.1396 % / 0.6458 %
||T1||/||T2|| : 11.2391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.703128 |
| 7 6 | 1 1 | 30 | | 0.703128 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.026329 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.026329 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.022614 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.022614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199213
Printed all double excitations greater than 0.017725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4574 %
Double Excitation Contribution (+/-): 0.1924 % / 99.3502 %
||T1||/||T2|| : 0.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.047637 |
| 7 6 | 1 1 | 30 | | 0.047637 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.656737 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.485117 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.485117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.013527
Printed all double excitations greater than 0.199542
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4177781544 11.3683218739
2 0.4514012626 12.2832531893
3 1.1935627377 32.4784942339
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.596075630309002
@@ 5 2 -195.562452522115819
@@ 5 3 -194.820291047021300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4366 %
Double Excitation Contribution : 2.5634 %
||T1||/||T2|| : 6.1653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.697395 |
| 3 7 | 1 1 | 90 | | 0.697394 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.033604 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.068100 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.033604 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.068100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197420
Printed all double excitations greater than 0.032021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2230 %
Double Excitation Contribution : 2.7770 %
||T1||/||T2|| : 5.9169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.696286 |
| 3 7 | 1 1 | 90 | | 0.696286 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.045803 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.067157 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.045803 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.067156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197203
Printed all double excitations greater than 0.033329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6989 %
Double Excitation Contribution : 98.3011 %
||T1||/||T2|| : 0.1315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 70 | | -0.099067 |
| 5 1 | 1 3 | 29 | | 0.082165 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.612447 |
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.293125 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | 0.612252 |
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | -0.293030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.026068
Printed all double excitations greater than 0.198294
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3750472468 10.2055547304
2 0.4026983749 10.9579801996
3 1.1451508282 31.1611391651
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.638806537877826
@@ 5 2 -195.611155409828655
@@ 5 3 -194.868702956487624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3731 %
Double Excitation Contribution (+/-): 0.1855 % / 0.4414 %
||T1||/||T2|| : 12.5904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.701988 |
| 3 7 | 1 1 | 90 | | 0.701987 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.018686 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.017123 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022893 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.017124 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022893 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.018686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199372
Printed all double excitations greater than 0.015835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3033 %
Double Excitation Contribution (+/-): 0.1549 % / 0.5418 %
||T1||/||T2|| : 11.9386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.703685 |
| 3 7 | 1 1 | 90 | | 0.703684 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.024394 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.023000 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.024393 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.016694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0004 %
Double Excitation Contribution (+/-): 0.0715 % / 99.9281 %
||T1||/||T2|| : 0.0020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 3 2 | 72 | | 0.000497 |
| 2 6 | 1 1 | 83 | | 0.000659 |
| 2 6 | 3 1 | 85 | | 0.001089 |
| 3 7 | 1 1 | 90 | | -0.000658 |
| 3 7 | 3 1 | 92 | | -0.001089 |
| 6 2 | 1 1 | 43 | | -0.000455 |
| 7 3 | 1 1 | 50 | | 0.000453 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.686814 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.686813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.000408
Printed all double excitations greater than 0.200000
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4529650980 12.3258073155
2 0.5475945027 14.9008044043
3 1.1184072586 30.4334096181
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.560888686705567
@@ 6 2 -195.466259282005922
@@ 6 3 -194.895446526067644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5186 %
Double Excitation Contribution : 2.4814 %
||T1||/||T2|| : 6.2690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.946943 |
| 1 6 | 2 1 | 54 | | -0.274520 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.031777 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.072034 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.051091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197503
Printed all double excitations greater than 0.031505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9186 %
Double Excitation Contribution : 3.0814 %
||T1||/||T2|| : 5.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.271929 |
| 1 6 | 2 1 | 54 | | 0.944363 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.041263 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.086264 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.063595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2578 %
Double Excitation Contribution : 99.7422 %
||T1||/||T2|| : 0.0508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.013805 |
| 1 6 | 2 1 | 54 | | 0.015103 |
| 2 5 | 1 2 | 46 | | 0.039560 |
| 5 2 | 1 1 | 22 | | 0.023018 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.707083 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.640489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.010155
Printed all double excitations greater than 0.199742
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4286096576 11.6630620685
2 0.5388390324 14.6625559383
3 1.0962005582 29.8291345602
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.585244127128391
@@ 6 2 -195.475014752295237
@@ 6 3 -194.917653226513210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2811 %
Double Excitation Contribution (+/-): 0.1868 % / 0.5321 %
||T1||/||T2|| : 11.7517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.974436 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032775 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.020003 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.027082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1263 %
Double Excitation Contribution (+/-): 0.2132 % / 0.6605 %
||T1||/||T2|| : 10.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.974738 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.038116 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.024923 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.033276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3201 %
Double Excitation Contribution (+/-): 10.9389 % / 88.7410 %
||T1||/||T2|| : 0.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.013671 |
| 2 5 | 1 2 | 46 | | 0.048241 |
| 5 2 | 1 1 | 22 | | -0.022068 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.202441 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.483617 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.322109 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.745998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.011316
Printed all double excitations greater than 0.199680
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4529650980 12.3258073155
2 0.5475945028 14.9008044056
3 1.1184072587 30.4334096189
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.560888686705482
@@ 7 2 -195.466259281956525
@@ 7 3 -194.895446526037659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5186 %
Double Excitation Contribution : 2.4814 %
||T1||/||T2|| : 6.2690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.946943 |
| 1 7 | 2 1 | 57 | | -0.274520 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.031777 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.051091 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.072034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197503
Printed all double excitations greater than 0.031505
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9186 %
Double Excitation Contribution : 3.0814 %
||T1||/||T2|| : 5.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.271929 |
| 1 7 | 2 1 | 57 | | 0.944363 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.041263 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.063595 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.086264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.4334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2578 %
Double Excitation Contribution : 99.7422 %
||T1||/||T2|| : 0.0508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.013805 |
| 1 7 | 2 1 | 57 | | 0.015103 |
| 3 5 | 1 2 | 46 | | 0.039560 |
| 5 3 | 1 1 | 25 | | 0.023018 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.707085 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.640487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.010155
Printed all double excitations greater than 0.199742
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4286096553 11.6630620071
2 0.5388390302 14.6625558768
3 1.0962005591 29.8291345843
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.585244129383767
@@ 7 2 -195.475014754557037
@@ 7 3 -194.917653225628783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2811 %
Double Excitation Contribution (+/-): 0.1868 % / 0.5321 %
||T1||/||T2|| : 11.7517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.974436 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.020003 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.027082 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1263 %
Double Excitation Contribution (+/-): 0.2132 % / 0.6605 %
||T1||/||T2|| : 10.6517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.974738 |
+-----------------------------------------------------------------------------+
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.024923 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.033276 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.038116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.8291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3201 %
Double Excitation Contribution (+/-): 10.9389 % / 88.7410 %
||T1||/||T2|| : 0.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.013671 |
| 3 5 | 1 2 | 46 | | 0.048241 |
| 5 3 | 1 1 | 25 | | -0.022068 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.322109 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.202446 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.483623 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.745992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.011316
Printed all double excitations greater than 0.199680
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4177780147 11.3683180736
2 0.4229001797 11.5076992710
3 1.1695635848 31.8254440643
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.596075769966887
@@ 8 2 -195.590953605053727
@@ 8 3 -194.844290199897983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4366 %
Double Excitation Contribution : 2.5634 %
||T1||/||T2|| : 6.1653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.697395 |
| 3 6 | 1 1 | 30 | | 0.697395 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.046431 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.055276 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.046431 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.055276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.197420
Printed all double excitations greater than 0.032021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5740 %
Double Excitation Contribution : 2.4260 %
||T1||/||T2|| : 6.3419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.697816 |
| 3 6 | 1 1 | 30 | | -0.697816 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.043067 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.055245 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.043067 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.055245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.197559
Printed all double excitations greater than 0.031151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 31.8254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0053 %
Double Excitation Contribution : 99.9947 %
||T1||/||T2|| : 0.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 38 | | 0.004105 |
| 2 7 | 3 1 | 39 | | -0.002604 |
| 3 6 | 2 1 | 31 | | 0.004105 |
| 3 6 | 3 1 | 32 | | -0.002604 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.618391 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | -0.298573 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.618418 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | -0.298550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199995
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4026982801 10.9579776205
2 0.4253061585 11.5731692868
3 1.1244727862 30.5984610183
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.611155504606529
@@ 8 2 -195.588547626171703
@@ 8 3 -194.889380998530157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3033 %
Double Excitation Contribution (+/-): 0.1549 % / 0.5418 %
||T1||/||T2|| : 11.9386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.703685 |
| 3 6 | 1 1 | 30 | | 0.703685 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.022211 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.025183 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.022211 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.025183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.016694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2470 %
Double Excitation Contribution (+/-): 0.1659 % / 0.5871 %
||T1||/||T2|| : 11.4806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.703791 |
| 3 6 | 1 1 | 30 | | 0.703791 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.023659 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.025118 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.023659 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.025118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0218 %
Double Excitation Contribution (+/-): 11.5981 % / 88.3801 %
||T1||/||T2|| : 0.0148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 2 1 | 38 | | 0.007804 |
| 2 7 | 3 1 | 39 | | -0.005564 |
| 2 7 | 5 1 | 41 | | -0.002974 |
| 3 6 | 2 1 | 31 | | -0.007804 |
| 3 6 | 3 1 | 32 | | 0.005564 |
| 3 6 | 5 1 | 34 | | 0.002974 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.332636 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.583796 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.276257 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.583796 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.276257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.002952
Printed all double excitations greater than 0.199978
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -196.0138537847083740
Iter. 1: Coupled cluster CC3 energy : -196.0233034205594436
Iter. 2: Coupled cluster CC3 energy : -196.0230768412903899
Iter. 3: Coupled cluster CC3 energy : -196.0231995361500594
Iter. 4: Coupled cluster CC3 energy : -196.0232252975286826
Iter. 5: Coupled cluster CC3 energy : -196.0232176044179937
Iter. 6: Coupled cluster CC3 energy : -196.0232178794456388
Iter. 7: Coupled cluster CC3 energy : -196.0232179449070316
Iter. 8: Coupled cluster CC3 energy : -196.0232179144022382
Iter. 9: Coupled cluster CC3 energy : -196.0232179180127332
CC3 energy converged to within 0.10D-07 is -196.023217918013
Final 2-norm of the CC vector function: 1.14038645D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -195.4947421374
Total RSTAR energy: -196.0138537847
Total CC3 energy: -196.0232179180
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.069336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8075910676 21.9756708254
2 0.8707979040 23.6956163353
3 0.8873676387 24.1465017535
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.215626850397172
@@ 1 2 -195.152420014000455
@@ 1 3 -195.135850279262911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1464 %
Double Excitation Contribution : 3.8536 %
||T1||/||T2|| : 4.9949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.692393 |
| 7 7 | 1 1 | 89 | | 0.692393 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.051061 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051061 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.088455 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.088455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.196109
Printed all double excitations greater than 0.039261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5957 %
Double Excitation Contribution : 99.4043 %
||T1||/||T2|| : 0.0774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.052443 |
| 7 7 | 1 1 | 89 | | -0.052443 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.370614 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.370614 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.789910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.015437
Printed all double excitations greater than 0.199403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2187 %
Double Excitation Contribution : 95.7813 %
||T1||/||T2|| : 0.2099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.144864 |
| 7 7 | 1 1 | 89 | | 0.144864 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.400220 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.400220 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.441940 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.220307 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.441940 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.220307 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.246927 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.246927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.041079
Printed all double excitations greater than 0.195736
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.887368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807837 21.982372
2 0.880350 23.955549
3 0.896376 24.391633
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807833 21.982242
2 0.879907 23.943495
3 0.895956 24.380200
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807833 21.982248
2 0.879927 23.944024
3 0.895975 24.380719
Converged root to diff. -0.000019 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.127242966278317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4294 %
Double Excitation Contribution : 3.5706 %
||T1||/||T2|| : 5.1968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.693417 |
| 7 7 | 1 1 | 89 | | 0.693417 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.051158 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051158 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.082472 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.082472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196397
Printed all double excitations greater than 0.037792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8231 %
Double Excitation Contribution : 99.1769 %
||T1||/||T2|| : 0.0911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.061812 |
| 7 7 | 1 1 | 89 | | -0.061812 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.375438 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.375438 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.781766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.018145
Printed all double excitations greater than 0.199175
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3819 %
Double Excitation Contribution : 96.6181 %
||T1||/||T2|| : 0.1871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.129602 |
| 7 7 | 1 1 | 89 | | 0.129602 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | -0.403553 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.403553 |
| 1 1 6 6 | 1 1 1 1 | 53 53 | 16285 | 0.442522 |
| 1 1 6 6 | 2 1 1 1 | 54 53 | 16338 | -0.222523 |
| 1 1 7 7 | 1 1 1 1 | 56 56 | 18796 | -0.442522 |
| 1 1 7 7 | 2 1 1 1 | 57 56 | 18852 | 0.222523 |
| 3 3 6 6 | 1 1 1 1 | 30 30 | 20011 | -0.246532 |
| 2 2 7 7 | 1 1 1 1 | 37 37 | 20249 | 0.246532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.036780
Printed all double excitations greater than 0.196589
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.879927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807847 21.982633
2 0.880720 23.965601
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.880720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807847 21.982631
2 0.880683 23.964613
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.142534564989973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4487 %
Double Excitation Contribution : 3.5513 %
||T1||/||T2|| : 5.2114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.693487 |
| 7 7 | 1 1 | 89 | | 0.693487 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.051175 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051175 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.082033 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.082033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.9646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8474 %
Double Excitation Contribution : 99.1526 %
||T1||/||T2|| : 0.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.062731 |
| 7 7 | 1 1 | 89 | | -0.062731 |
+-----------------------------------------------------------------------------+
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.375806 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | 0.375806 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | 20242 | 0.781135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.018411
Printed all double excitations greater than 0.199151
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.807847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.807922 21.984686
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -195.215295548771849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5362 %
Double Excitation Contribution : 3.4638 %
||T1||/||T2|| : 5.2792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | -0.693803 |
| 7 7 | 1 1 | 89 | | 0.693803 |
+-----------------------------------------------------------------------------+
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.051182 |
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.051182 |
| 2 2 6 6 | 1 1 1 1 | 83 83 | 13684 | 0.080060 |
| 3 3 7 7 | 1 1 1 1 | 90 90 | 14293 | -0.080060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037223
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.115646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7461755596 20.3044698415
2 0.7791129585 21.2007420567
3 0.8867140930 24.1287178677
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -195.277042358371517
@@ 1 2 -195.244104959513976
@@ 1 3 -195.136503825061169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2843 %
Double Excitation Contribution (+/-): 0.4637 % / 0.2520 %
||T1||/||T2|| : 11.7783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.697016 |
| 7 7 | 1 1 | 89 | | 0.697016 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.034118 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.042361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9447 %
Double Excitation Contribution (+/-): 0.1590 % / 0.8963 %
||T1||/||T2|| : 9.6828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.701493 |
| 7 7 | 1 1 | 89 | | -0.701493 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.040676 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.057400 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.024532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6933 %
Double Excitation Contribution (+/-): 97.1158 % / 0.1909 %
||T1||/||T2|| : 0.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.114724 |
| 7 7 | 1 1 | 89 | | 0.114724 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.979929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.032823
Printed all double excitations greater than 0.197288
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.886714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746053 20.301126
2 0.779144 21.201597
3 0.901009 24.517709
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746066 20.301500
2 0.779145 21.201613
3 0.900183 24.495234
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.900183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746066 20.301478
2 0.779144 21.201591
3 0.900231 24.496538
Converged root to diff. -0.000048 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -195.122986697318481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.3015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3185 %
Double Excitation Contribution (+/-): 0.4305 % / 0.2510 %
||T1||/||T2|| : 12.0723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.697131 |
| 7 7 | 1 1 | 89 | | 0.697131 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.033908 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.038598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0091 %
Double Excitation Contribution (+/-): 0.1577 % / 0.8332 %
||T1||/||T2|| : 9.9959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.701724 |
| 7 7 | 1 1 | 89 | | -0.701724 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.040558 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.052977 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.022074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199007
Printed all double excitations greater than 0.019909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1637 %
Double Excitation Contribution (+/-): 97.6406 % / 0.1957 %
||T1||/||T2|| : 0.1487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.102631 |
| 7 7 | 1 1 | 89 | | 0.102631 |
+-----------------------------------------------------------------------------+
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | 0.982392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.029419
Printed all double excitations greater than 0.197824
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.779144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.746002 20.299734
2 0.779147 21.201671
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -195.244070811434057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3325 %
Double Excitation Contribution (+/-): 0.4170 % / 0.2505 %
||T1||/||T2|| : 12.1988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.697170 |
| 7 7 | 1 1 | 89 | | 0.697170 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.033805 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.036970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.016340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.2017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0361 %
Double Excitation Contribution (+/-): 0.1570 % / 0.8068 %
||T1||/||T2|| : 10.1364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.701821 |
| 7 7 | 1 1 | 89 | | -0.701821 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.040477 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | -0.050963 |
| 2 3 7 6 | 1 1 1 1 | 37 30 | (-) 20242 | -0.021177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019635
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.746002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.745983 20.299238
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -195.277234639866094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.2992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3359 %
Double Excitation Contribution (+/-): 0.4137 % / 0.2504 %
||T1||/||T2|| : 12.2306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 6 | 1 1 | 82 | | 0.697183 |
| 7 7 | 1 1 | 89 | | 0.697183 |
+-----------------------------------------------------------------------------+
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.033764 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.036574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016298
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.213444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4111490791 11.1879355584
2 0.8837198061 24.0472391778
3 1.0053391464 27.3566697745
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.612068838933368
@@ 2 2 -195.139498111909717
@@ 2 3 -195.017878771596315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7729 %
Double Excitation Contribution : 4.2271 %
||T1||/||T2|| : 4.7599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.976423 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.053096 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.113797 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.090332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195727
Printed all double excitations greater than 0.041120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0175 %
Double Excitation Contribution : 99.9825 %
||T1||/||T2|| : 0.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.006715 |
| 1 2 | 2 1 | 23 | | -0.003085 |
| 2 1 | 1 3 | 15 | | 0.004713 |
| 5 6 | 1 1 | 52 | | 0.006213 |
| 5 6 | 2 1 | 53 | | -0.006606 |
| 5 6 | 3 1 | 54 | | -0.002903 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.203081 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.516090 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.775186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.002642
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7504 %
Double Excitation Contribution : 99.2496 %
||T1||/||T2|| : 0.0870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.026573 |
| 5 6 | 2 1 | 53 | | -0.078568 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.317207 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.599871 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.357118 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.371958 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.425171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.017326
Printed all double excitations greater than 0.199248
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.005339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410560 11.171895
2 0.897183 24.413605
3 1.017629 27.691084
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.017629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410590 11.172726
2 0.896445 24.393496
3 1.016961 27.672921
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.016961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410588 11.172667
2 0.896484 24.394576
3 1.016997 27.673896
Converged root to diff. -0.000036 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.006220929814560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8637 %
Double Excitation Contribution : 4.1363 %
||T1||/||T2|| : 4.8142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.976892 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052635 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.112279 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.088782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0161 %
Double Excitation Contribution : 99.9839 %
||T1||/||T2|| : 0.0127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.006542 |
| 1 2 | 2 1 | 23 | | -0.003120 |
| 2 1 | 1 3 | 15 | | 0.004982 |
| 5 6 | 1 1 | 52 | | 0.005547 |
| 5 6 | 2 1 | 53 | | -0.006181 |
| 5 6 | 3 1 | 54 | | -0.002825 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.210777 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.508753 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.776953 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.200509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.002538
Printed all double excitations greater than 0.199984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8314 %
Double Excitation Contribution : 99.1686 %
||T1||/||T2|| : 0.0916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.027731 |
| 5 6 | 2 1 | 53 | | -0.082856 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 1 2 | 3 77 | 14555 | -0.312291 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | -0.611301 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.366706 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | -0.368525 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.407599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.018236
Printed all double excitations greater than 0.199167
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410296 11.164723
2 0.903459 24.584383
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.903459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410312 11.165146
2 0.903072 24.573833
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.903072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410310 11.165115
2 0.903093 24.574406
Converged root to diff. -0.000021 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.120125099426872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9094 %
Double Excitation Contribution : 4.0906 %
||T1||/||T2|| : 4.8421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.977129 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.052392 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.111512 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.088005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0155 %
Double Excitation Contribution : 99.9845 %
||T1||/||T2|| : 0.0125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.006454 |
| 1 2 | 2 1 | 23 | | -0.003141 |
| 2 1 | 1 3 | 15 | | 0.005128 |
| 5 6 | 1 1 | 52 | | 0.005227 |
| 5 6 | 2 1 | 53 | | -0.005968 |
| 5 6 | 3 1 | 54 | | -0.002785 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.214721 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | -0.505023 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | 17940 | 0.777813 |
| 8 3 1 5 | 2 3 3 2 | 8 48 | 17941 | -0.201139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.002491
Printed all double excitations greater than 0.199984
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409379 11.139781
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409377 11.139727
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -195.613840475312031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0662 %
Double Excitation Contribution : 3.9338 %
||T1||/||T2|| : 4.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.977942 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.051531 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.108829 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.085317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039668
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.110972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3931713642 10.6987370514
2 0.8570162640 23.3205988334
3 0.8991094587 24.4660129278
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -195.630046553820449
@@ 2 2 -195.166201654030090
@@ 2 3 -195.124108459303159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7438 %
Double Excitation Contribution (+/-): 0.3360 % / 0.9202 %
||T1||/||T2|| : 8.8658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.989303 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.051105 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.037272 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.045693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0277 %
Double Excitation Contribution (+/-): 69.3495 % / 30.6228 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.008407 |
| 2 1 | 1 3 | 15 | | 0.006954 |
| 5 6 | 1 1 | 52 | | -0.007687 |
| 5 6 | 2 1 | 53 | | 0.009128 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.215920 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.386957 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.799032 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.288139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.003327
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3840 %
Double Excitation Contribution (+/-): 30.1835 % / 69.4326 %
||T1||/||T2|| : 0.0621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.041724 |
| 5 6 | 1 1 | 52 | | -0.021133 |
| 5 6 | 2 1 | 53 | | 0.037224 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.584582 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.525612 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.271847 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.456127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.012393
Printed all double excitations greater than 0.199616
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.899109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392577 10.682561
2 0.868483 23.632618
3 0.910676 24.780763
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.910676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392605 10.683335
2 0.867899 23.616730
3 0.910087 24.764718
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.910087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392603 10.683259
2 0.867929 23.617543
3 0.910117 24.765537
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -195.113101146367200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7710 %
Double Excitation Contribution (+/-): 0.3281 % / 0.9009 %
||T1||/||T2|| : 8.9647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.989448 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050397 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.036564 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.044983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0278 %
Double Excitation Contribution (+/-): 67.5491 % / 32.4231 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.009185 |
| 2 1 | 1 3 | 15 | | 0.007224 |
| 5 6 | 1 1 | 52 | | -0.006992 |
| 5 6 | 2 1 | 53 | | 0.008770 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.214284 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.399047 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.788077 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.203320 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.296592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.003336
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3969 %
Double Excitation Contribution (+/-): 31.9603 % / 67.6428 %
||T1||/||T2|| : 0.0631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | -0.042218 |
| 5 6 | 1 1 | 52 | | -0.020480 |
| 5 6 | 2 1 | 53 | | 0.038663 |
+-----------------------------------------------------------------------------+
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.579653 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.540421 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.264669 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | 0.450203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.012600
Printed all double excitations greater than 0.199603
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.867929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392498 10.680415
2 0.870035 23.674849
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.870035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392508 10.680677
2 0.869931 23.672025
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.869931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392507 10.680664
2 0.869936 23.672164
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -195.153281862540922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7760 %
Double Excitation Contribution (+/-): 0.3266 % / 0.8973 %
||T1||/||T2|| : 8.9835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.989476 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.050268 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.036437 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.044855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0278 %
Double Excitation Contribution (+/-): 67.2154 % / 32.7567 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 22 | | 0.009333 |
| 2 1 | 1 3 | 15 | | 0.007269 |
| 5 6 | 1 1 | 52 | | -0.006864 |
| 5 6 | 2 1 | 53 | | 0.008674 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 3 8 2 2 | 10 77 | (+) 14562 | -0.213973 |
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | 0.401271 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.786033 |
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | 0.204149 |
| 8 3 1 5 | 1 3 3 2 | 7 48 | (-) 17940 | -0.298109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.003336
Printed all double excitations greater than 0.199972
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391527 10.653988
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391524 10.653899
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -195.631694324563114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8235 %
Double Excitation Contribution (+/-): 0.3131 % / 0.8634 %
||T1||/||T2|| : 9.1652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 6 | 1 1 | 52 | | 0.989731 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.049004 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.035211 |
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.043599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021693
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.213444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4111490791 11.1879355584
2 0.8837198062 24.0472391799
3 1.0053391464 27.3566697729
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.612068838934988
@@ 3 2 -195.139498111834200
@@ 3 3 -195.017878771652960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7729 %
Double Excitation Contribution : 4.2271 %
||T1||/||T2|| : 4.7599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.976423 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.053096 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.090332 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.113797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195727
Printed all double excitations greater than 0.041120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.0472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0175 %
Double Excitation Contribution : 99.9825 %
||T1||/||T2|| : 0.0132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.006715 |
| 1 3 | 2 1 | 26 | | -0.003085 |
| 3 1 | 1 3 | 15 | | 0.004713 |
| 5 7 | 1 1 | 55 | | 0.006213 |
| 5 7 | 2 1 | 56 | | -0.006606 |
| 5 7 | 3 1 | 57 | | -0.002903 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.516090 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.203080 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.775187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.002642
Printed all double excitations greater than 0.199983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.3567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7504 %
Double Excitation Contribution : 99.2496 %
||T1||/||T2|| : 0.0870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.026573 |
| 5 7 | 2 1 | 56 | | -0.078568 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.317210 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.357107 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.599883 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.371947 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.425168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.017326
Printed all double excitations greater than 0.199248
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.005339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410560 11.171895
2 0.897183 24.413605
3 1.017629 27.691084
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.017629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410590 11.172726
2 0.896445 24.393496
3 1.016961 27.672921
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 1.016961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410588 11.172667
2 0.896484 24.394576
3 1.016997 27.673896
Converged root to diff. -0.000036 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.006220929437319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8637 %
Double Excitation Contribution : 4.1363 %
||T1||/||T2|| : 4.8142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.976892 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052635 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.088782 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.112279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195820
Printed all double excitations greater than 0.040676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.3946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0161 %
Double Excitation Contribution : 99.9839 %
||T1||/||T2|| : 0.0127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.006542 |
| 1 3 | 2 1 | 26 | | -0.003120 |
| 3 1 | 1 3 | 15 | | 0.004982 |
| 5 7 | 1 1 | 55 | | 0.005547 |
| 5 7 | 2 1 | 56 | | -0.006181 |
| 5 7 | 3 1 | 57 | | -0.002825 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.508753 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.210777 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.776953 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.200509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.002538
Printed all double excitations greater than 0.199984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8314 %
Double Excitation Contribution : 99.1686 %
||T1||/||T2|| : 0.0916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.027731 |
| 5 7 | 2 1 | 56 | | -0.082856 |
+-----------------------------------------------------------------------------+
| 5 1 3 5 | 2 12 1 2 | 26 81 | 14850 | -0.312293 |
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.366699 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | -0.611308 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | -0.368518 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.407597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.018236
Printed all double excitations greater than 0.199167
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410296 11.164723
2 0.903459 24.584383
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.903459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410312 11.165146
2 0.903072 24.573833
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.903072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410310 11.165115
2 0.903093 24.574406
Converged root to diff. -0.000021 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.120125099429828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9094 %
Double Excitation Contribution : 4.0906 %
||T1||/||T2|| : 4.8421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.977129 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.052392 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.088005 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.111512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0155 %
Double Excitation Contribution : 99.9845 %
||T1||/||T2|| : 0.0125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.006454 |
| 1 3 | 2 1 | 26 | | -0.003141 |
| 3 1 | 1 3 | 15 | | 0.005128 |
| 5 7 | 1 1 | 55 | | 0.005227 |
| 5 7 | 2 1 | 56 | | -0.005968 |
| 5 7 | 3 1 | 57 | | -0.002785 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | -0.505023 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.214721 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | 18413 | 0.777813 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | 18414 | -0.201139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.002491
Printed all double excitations greater than 0.199984
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409379 11.139781
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409377 11.139727
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -195.613840475312031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0662 %
Double Excitation Contribution : 3.9338 %
||T1||/||T2|| : 4.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.977942 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.051531 |
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.085317 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.108829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196027
Printed all double excitations greater than 0.039668
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.110972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3931713642 10.6987370510
2 0.8570162640 23.3205988328
3 0.8991094587 24.4660129280
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -195.630046553834575
@@ 3 2 -195.166201654052088
@@ 3 3 -195.124108459294007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7438 %
Double Excitation Contribution (+/-): 0.3360 % / 0.9202 %
||T1||/||T2|| : 8.8658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.989303 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.045693 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.051105 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.037272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0277 %
Double Excitation Contribution (+/-): 69.3495 % / 30.6228 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.008407 |
| 3 1 | 1 3 | 15 | | -0.006954 |
| 5 7 | 1 1 | 55 | | 0.007687 |
| 5 7 | 2 1 | 56 | | -0.009128 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.386948 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.799032 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.288148 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.215920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.003327
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3840 %
Double Excitation Contribution (+/-): 30.1835 % / 69.4326 %
||T1||/||T2|| : 0.0621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.041724 |
| 5 7 | 1 1 | 55 | | -0.021133 |
| 5 7 | 2 1 | 56 | | 0.037224 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.271865 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.584564 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.525612 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.456144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.012393
Printed all double excitations greater than 0.199616
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.899109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392577 10.682561
2 0.868483 23.632618
3 0.910676 24.780763
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.910676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392605 10.683335
2 0.867899 23.616730
3 0.910087 24.764718
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.910087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392603 10.683259
2 0.867929 23.617543
3 0.910117 24.765537
Converged root to diff. -0.000030 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -195.113101146328972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7710 %
Double Excitation Contribution (+/-): 0.3281 % / 0.9009 %
||T1||/||T2|| : 8.9647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.989448 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.044983 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050397 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.036564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0278 %
Double Excitation Contribution (+/-): 67.5491 % / 32.4231 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.009185 |
| 3 1 | 1 3 | 15 | | -0.007224 |
| 5 7 | 1 1 | 55 | | 0.006992 |
| 5 7 | 2 1 | 56 | | -0.008770 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.203325 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.399042 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.788077 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.296597 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.214284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.003336
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3969 %
Double Excitation Contribution (+/-): 31.9603 % / 67.6428 %
||T1||/||T2|| : 0.0631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.042218 |
| 5 7 | 1 1 | 55 | | -0.020480 |
| 5 7 | 2 1 | 56 | | 0.038663 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.264688 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.579634 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.540421 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.450222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.012600
Printed all double excitations greater than 0.199603
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.867929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392498 10.680415
2 0.870035 23.674849
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.870035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392508 10.680677
2 0.869931 23.672025
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.869931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392507 10.680664
2 0.869936 23.672164
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -195.153281862543935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7760 %
Double Excitation Contribution (+/-): 0.3266 % / 0.8973 %
||T1||/||T2|| : 8.9835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.989476 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.044855 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.050268 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.036437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198772
Printed all double excitations greater than 0.022126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.6722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0278 %
Double Excitation Contribution (+/-): 67.2154 % / 32.7567 %
||T1||/||T2|| : 0.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.009333 |
| 3 1 | 1 3 | 15 | | -0.007269 |
| 5 7 | 1 1 | 55 | | 0.006864 |
| 5 7 | 2 1 | 56 | | -0.008674 |
+-----------------------------------------------------------------------------+
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.204150 |
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.401270 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | 0.786033 |
| 8 1 1 6 | 1 7 3 1 | 7 59 | (-) 18413 | 0.298110 |
| 8 1 1 6 | 2 7 3 1 | 8 59 | (+) 18414 | -0.213973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.003336
Printed all double excitations greater than 0.199972
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391527 10.653988
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391524 10.653899
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -195.631694324563313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8235 %
Double Excitation Contribution (+/-): 0.3131 % / 0.8634 %
||T1||/||T2|| : 9.1652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 7 | 1 1 | 55 | | 0.989731 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.043599 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.049004 |
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.035211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021693
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.086368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8032847179 21.8584890897
2 0.8075629275 21.9749050945
3 0.8864685648 24.1220367061
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.219933200079510
@@ 4 2 -195.215654990490492
@@ 4 3 -195.136749353238798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0497 %
Double Excitation Contribution : 3.9503 %
||T1||/||T2|| : 4.9310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.691734 |
| 7 6 | 1 1 | 30 | | -0.691734 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046993 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046993 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046993 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046993 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.063755 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.063755 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.063755 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.063755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196010
Printed all double excitations greater than 0.039751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8630 %
Double Excitation Contribution : 6.1370 %
||T1||/||T2|| : 3.9108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.684121 |
| 7 6 | 1 1 | 30 | | 0.684121 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.056768 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.056768 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.067749 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.108430 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.108430 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.067749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.193766
Printed all double excitations greater than 0.049546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3496 %
Double Excitation Contribution : 97.6504 %
||T1||/||T2|| : 0.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.108119 |
| 7 6 | 1 1 | 30 | | 0.108119 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.651490 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.476824 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.476824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.030657
Printed all double excitations greater than 0.197636
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.886469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803335 21.859856
2 0.807838 21.982401
3 0.896418 24.392784
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.896418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803334 21.859841
2 0.807828 21.982131
3 0.895952 24.380097
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803334 21.859842
2 0.807829 21.982143
3 0.895974 24.380694
Converged root to diff. -0.000022 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.127243881843043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2398 %
Double Excitation Contribution : 3.7602 %
||T1||/||T2|| : 5.0591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.692422 |
| 7 6 | 1 1 | 30 | | -0.692422 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046907 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046907 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046907 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046907 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.060073 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.060073 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.060073 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.060073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196204
Printed all double excitations greater than 0.038782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4345 %
Double Excitation Contribution : 5.5655 %
||T1||/||T2|| : 4.1192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.686207 |
| 7 6 | 1 1 | 30 | | 0.686207 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.056813 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.056813 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.063740 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.099456 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.099456 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.063740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.194355
Printed all double excitations greater than 0.047183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8315 %
Double Excitation Contribution : 98.1685 %
||T1||/||T2|| : 0.1366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.095375 |
| 7 6 | 1 1 | 30 | | 0.095375 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | -0.651308 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.478406 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | 0.478406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.027067
Printed all double excitations greater than 0.198160
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.807829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803348 21.860213
2 0.807922 21.984663
Converged root to diff. -0.000093 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -195.215296384046269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3008 %
Double Excitation Contribution : 3.6992 %
||T1||/||T2|| : 5.1022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.692642 |
| 7 6 | 1 1 | 30 | | -0.692642 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046863 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046863 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046863 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046863 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.058862 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.058862 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.058862 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.058862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6260 %
Double Excitation Contribution : 5.3740 %
||T1||/||T2|| : 4.1962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.686904 |
| 7 6 | 1 1 | 30 | | 0.686904 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.056823 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.056823 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.062296 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.096242 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.096242 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.062296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.194552
Printed all double excitations greater than 0.046364
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.803348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.803348 21.860215
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -195.219869757119483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3008 %
Double Excitation Contribution : 3.6992 %
||T1||/||T2|| : 5.1022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.692642 |
| 7 6 | 1 1 | 30 | | -0.692642 |
+-----------------------------------------------------------------------------+
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.046863 |
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.046863 |
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.046863 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.046863 |
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | 0.058862 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | 0.058862 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.058862 |
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.058862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196266
Printed all double excitations greater than 0.038467
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.048338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7791267902 21.2011184352
2 0.8010779495 21.7984398667
3 0.8433113424 22.9476689476
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -195.244091127856962
@@ 4 2 -195.222139968484782
@@ 4 3 -195.179906575577860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9676 %
Double Excitation Contribution (+/-): 0.1586 % / 0.8738 %
||T1||/||T2|| : 9.7910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.701575 |
| 7 6 | 1 1 | 30 | | 0.701575 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.023984 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023984 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.039764 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.039764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.198965
Printed all double excitations greater than 0.020321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4864 %
Double Excitation Contribution (+/-): 0.1642 % / 2.3494 %
||T1||/||T2|| : 6.2277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.696959 |
| 7 6 | 1 1 | 30 | | 0.696959 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | 0.048365 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.081515 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.081515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.197470
Printed all double excitations greater than 0.031709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9424 %
Double Excitation Contribution (+/-): 0.1487 % / 81.9089 %
||T1||/||T2|| : 0.4676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.299075 |
| 7 6 | 1 1 | 30 | | 0.299075 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.617956 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.431651 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.431651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.084717
Printed all double excitations greater than 0.181171
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.843311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779147 21.201657
2 0.801622 21.813233
3 0.853643 23.228799
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.853643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779156 21.201922
2 0.801612 21.812960
3 0.853150 23.215401
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.853150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779156 21.201909
2 0.801612 21.812974
3 0.853174 23.216040
Converged root to diff. -0.000024 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -195.170044108883388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0225 %
Double Excitation Contribution (+/-): 0.1574 % / 0.8201 %
||T1||/||T2|| : 10.0650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.701772 |
| 7 6 | 1 1 | 30 | | 0.701772 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.023840 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023840 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.036798 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.036798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019774
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0353 %
Double Excitation Contribution (+/-): 0.1627 % / 1.8020 %
||T1||/||T2|| : 7.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.698922 |
| 7 6 | 1 1 | 30 | | 0.698922 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.029247 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.029247 |
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | 0.033547 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.069061 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.069061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.0061 %
Double Excitation Contribution (+/-): 0.1528 % / 87.8412 %
||T1||/||T2|| : 0.3694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.244657 |
| 7 6 | 1 1 | 30 | | 0.244657 |
+-----------------------------------------------------------------------------+
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | -0.636794 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | -0.448973 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.448973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.069300
Printed all double excitations greater than 0.187610
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.801612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779149 21.201732
2 0.801701 21.815387
Converged root to diff. -0.000089 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -195.221517181478561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0316 %
Double Excitation Contribution (+/-): 0.1572 % / 0.8113 %
||T1||/||T2|| : 10.1123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.701804 |
| 7 6 | 1 1 | 30 | | 0.701804 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.023812 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023812 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.036309 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.036309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1258 %
Double Excitation Contribution (+/-): 0.1624 % / 1.7118 %
||T1||/||T2|| : 7.2358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | -0.699245 |
| 7 6 | 1 1 | 30 | | 0.699245 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.029220 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | -0.029220 |
| 4 1 6 6 | 1 4 1 1 | 53 56 | (-) 12502 | 0.030715 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.066735 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | -0.066735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9947
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027380
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.779149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.779148 21.201699
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -195.244069809401651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.2017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0362 %
Double Excitation Contribution (+/-): 0.1571 % / 0.8067 %
||T1||/||T2|| : 10.1370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 7 | 1 1 | 37 | | 0.701820 |
| 7 6 | 1 1 | 30 | | 0.701820 |
+-----------------------------------------------------------------------------+
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.023792 |
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.023792 |
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.036047 |
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.036047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019634
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.193563
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4204797337 11.4418355867
2 0.4539201840 12.3517965266
3 0.9235176524 25.1301936654
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.602738184295049
@@ 5 2 -195.569297734046813
@@ 5 3 -195.099700265567805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7702 %
Double Excitation Contribution : 3.2298 %
||T1||/||T2|| : 5.4737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.694998 |
| 3 7 | 1 1 | 90 | | 0.694997 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.041330 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.079725 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.041329 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.079725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4233 %
Double Excitation Contribution : 3.5767 %
||T1||/||T2|| : 5.1922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.693426 |
| 3 7 | 1 1 | 90 | | 0.693429 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.056561 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.079425 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.056561 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.079425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0075 %
Double Excitation Contribution : 99.9925 %
||T1||/||T2|| : 0.0086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.004269 |
| 2 6 | 2 1 | 84 | | 0.003165 |
| 2 6 | 3 1 | 85 | | -0.002688 |
| 3 7 | 1 1 | 90 | | 0.004269 |
| 3 7 | 2 1 | 91 | | -0.003166 |
| 3 7 | 3 1 | 92 | | 0.002687 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.626695 |
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.299175 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.626694 |
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | 0.299176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199993
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.923518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419964 11.427788
2 0.453258 12.333767
3 0.942361 25.642952
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.942361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419994 11.428611
2 0.453297 12.334826
3 0.941164 25.610379
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.941164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419991 11.428548
2 0.453294 12.334744
3 0.941241 25.612460
Converged root to diff. -0.000076 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.081977316712170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8229 %
Double Excitation Contribution : 3.1771 %
||T1||/||T2|| : 5.5205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.695187 |
| 3 7 | 1 1 | 90 | | 0.695187 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.040611 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.078819 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.040611 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.078819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4918 %
Double Excitation Contribution : 3.5082 %
||T1||/||T2|| : 5.2445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.693673 |
| 3 7 | 1 1 | 90 | | 0.693673 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.055535 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.078401 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.055535 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.078401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196461
Printed all double excitations greater than 0.037460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0066 %
Double Excitation Contribution : 99.9934 %
||T1||/||T2|| : 0.0081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.003711 |
| 2 6 | 2 1 | 84 | | 0.003219 |
| 2 6 | 3 1 | 85 | | -0.002669 |
| 3 7 | 1 1 | 90 | | 0.003711 |
| 3 7 | 2 1 | 91 | | -0.003219 |
| 3 7 | 3 1 | 92 | | 0.002669 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | 12708 | 0.625976 |
| 2 5 5 6 | 7 3 2 1 | 52 54 | 12776 | -0.299312 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | 17539 | -0.625976 |
| 4 5 6 7 | 3 3 1 1 | 55 57 | 17607 | 0.299312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199993
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.453294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419311 11.410041
2 0.452447 12.311698
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419310 11.410009
2 0.452445 12.311659
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -195.570772763183498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9024 %
Double Excitation Contribution : 3.0976 %
||T1||/||T2|| : 5.5931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.695473 |
| 3 7 | 1 1 | 90 | | 0.695473 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039568 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.077452 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039568 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.077452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196878
Printed all double excitations greater than 0.035200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5931 %
Double Excitation Contribution : 3.4069 %
||T1||/||T2|| : 5.3246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.694037 |
| 3 7 | 1 1 | 90 | | 0.694037 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.054064 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.076881 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.054064 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.076881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036916
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419275 11.409066
Converged root to diff. 0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -195.603942460080390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9067 %
Double Excitation Contribution : 3.0933 %
||T1||/||T2|| : 5.5972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.695489 |
| 3 7 | 1 1 | 90 | | 0.695489 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | 0.039517 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | 0.077383 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | -0.039517 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.077383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035175
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.145151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3792190416 10.3190750403
2 0.4062100251 11.0535370618
3 0.9079114810 24.7055281376
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -195.643998876427133
@@ 5 2 -195.617007892953609
@@ 5 3 -195.115306437031848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2122 %
Double Excitation Contribution (+/-): 0.2377 % / 0.5501 %
||T1||/||T2|| : 11.2222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.701428 |
| 3 7 | 1 1 | 90 | | 0.701428 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.023056 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020736 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.027022 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.020736 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.027022 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.023056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1233 %
Double Excitation Contribution (+/-): 0.1910 % / 0.6857 %
||T1||/||T2|| : 10.6332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.703038 |
| 3 7 | 1 1 | 90 | | 0.703038 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.029545 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.027278 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.029545 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.027278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0029 %
Double Excitation Contribution (+/-): 0.0446 % / 99.9524 %
||T1||/||T2|| : 0.0054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.003631 |
| 2 6 | 3 1 | 85 | | 0.001105 |
| 3 7 | 1 1 | 90 | | -0.003631 |
| 3 7 | 3 1 | 92 | | -0.001105 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.693538 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.693537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.001084
Printed all double excitations greater than 0.199997
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.907911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378668 10.304085
2 0.405707 11.039847
3 0.923628 25.133197
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.923628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378716 10.305381
2 0.405753 11.041108
3 0.922668 25.107087
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.922668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.378713 10.305302
2 0.405750 11.041031
3 0.922727 25.108689
Converged root to diff. -0.000059 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -195.100490559799113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2246 %
Double Excitation Contribution (+/-): 0.2333 % / 0.5421 %
||T1||/||T2|| : 11.3124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.701471 |
| 3 7 | 1 1 | 90 | | 0.701471 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.022678 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.020431 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026716 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.020431 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026716 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.022678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.017611
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1370 %
Double Excitation Contribution (+/-): 0.1881 % / 0.6749 %
||T1||/||T2|| : 10.7179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.703086 |
| 3 7 | 1 1 | 90 | | 0.703086 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.029141 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026953 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.029141 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0025 %
Double Excitation Contribution (+/-): 0.0464 % / 99.9511 %
||T1||/||T2|| : 0.0050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.003309 |
| 2 6 | 3 1 | 85 | | 0.001099 |
| 3 7 | 1 1 | 90 | | -0.003309 |
| 3 7 | 3 1 | 92 | | -0.001099 |
+-----------------------------------------------------------------------------+
| 2 5 5 6 | 7 2 2 1 | 52 53 | (-) 12708 | 0.693014 |
| 4 5 6 7 | 3 2 1 1 | 55 56 | (-) 17539 | -0.693014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.000998
Printed all double excitations greater than 0.199998
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377805 10.280610
2 0.404922 11.018484
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377804 10.280561
2 0.404920 11.018436
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -195.618297836232188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2450 %
Double Excitation Contribution (+/-): 0.2263 % / 0.5287 %
||T1||/||T2|| : 11.4652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.701542 |
| 3 7 | 1 1 | 90 | | 0.701542 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.022070 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.019938 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026194 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.019938 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026194 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.022070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1595 %
Double Excitation Contribution (+/-): 0.1835 % / 0.6570 %
||T1||/||T2|| : 10.8619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | -0.703167 |
| 3 7 | 1 1 | 90 | | 0.703167 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | -0.028475 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.026409 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.028475 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018335
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377769 10.279607
Converged root to diff. 0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -195.645449299434404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2459 %
Double Excitation Contribution (+/-): 0.2260 % / 0.5281 %
||T1||/||T2|| : 11.4720
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 6 | 1 1 | 83 | | 0.701545 |
| 3 7 | 1 1 | 90 | | 0.701545 |
+-----------------------------------------------------------------------------+
| 5 6 1 6 | 7 2 1 1 | 7 83 | (+) 7879 | -0.022047 |
| 5 6 1 6 | 7 2 1 1 | 7 83 | (-) 7879 | 0.019918 |
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.026172 |
| 2 7 6 7 | 7 1 1 1 | 89 89 | (-) 8537 | 0.019918 |
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.026172 |
| 2 7 7 6 | 1 1 1 1 | 37 30 | (+) 19652 | 0.022047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017368
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.118407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4549051484 12.3785987709
2 0.5488545083 14.9350908996
3 0.8781715544 23.8962635698
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.568312769658860
@@ 6 2 -195.474363409753124
@@ 6 3 -195.145046363584385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8919 %
Double Excitation Contribution : 3.1081 %
||T1||/||T2|| : 5.5834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.946293 |
| 1 6 | 2 1 | 54 | | -0.265191 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.035650 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.084817 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.062110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196867
Printed all double excitations greater than 0.035260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6394 %
Double Excitation Contribution : 4.3606 %
||T1||/||T2|| : 4.6832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.260761 |
| 1 6 | 2 1 | 54 | | 0.940724 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | 0.059730 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.067012 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.101836 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.077671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0495 %
Double Excitation Contribution : 99.9505 %
||T1||/||T2|| : 0.0223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.013785 |
| 1 6 | 2 1 | 54 | | -0.005770 |
| 1 6 | 4 1 | 56 | | 0.005692 |
| 2 5 | 1 2 | 46 | | 0.011956 |
| 5 2 | 1 1 | 22 | | 0.007825 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.572186 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.780022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.004450
Printed all double excitations greater than 0.199950
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.878172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454523 12.368188
2 0.548558 14.927025
3 0.895641 24.371626
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454546 12.368834
2 0.548578 14.927572
3 0.894481 24.340076
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.894481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454544 12.368779
2 0.548576 14.927513
3 0.894554 24.342059
Converged root to diff. -0.000073 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.128663664266412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9351 %
Double Excitation Contribution : 3.0649 %
||T1||/||T2|| : 5.6238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.946280 |
| 1 6 | 2 1 | 54 | | -0.266047 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.035419 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.083937 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.061265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7631 %
Double Excitation Contribution : 4.2369 %
||T1||/||T2|| : 4.7542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.261871 |
| 1 6 | 2 1 | 54 | | 0.941073 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | 0.056681 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.064232 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.100758 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.076623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0523 %
Double Excitation Contribution : 99.9477 %
||T1||/||T2|| : 0.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.014611 |
| 1 6 | 4 1 | 56 | | 0.005267 |
| 2 5 | 1 2 | 46 | | 0.012976 |
| 5 2 | 1 1 | 22 | | 0.008806 |
+-----------------------------------------------------------------------------+
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.588607 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | 17939 | -0.768227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.004575
Printed all double excitations greater than 0.199948
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454116 12.357117
2 0.548221 14.917844
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454115 12.357104
2 0.548220 14.917830
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -195.474997747475356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9899 %
Double Excitation Contribution : 3.0101 %
||T1||/||T2|| : 5.6764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.946272 |
| 1 6 | 2 1 | 54 | | -0.267098 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.035107 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.082809 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.060203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9081 %
Double Excitation Contribution : 4.0919 %
||T1||/||T2|| : 4.8413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.263201 |
| 1 6 | 2 1 | 54 | | 0.941472 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | 0.053234 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | 0.061023 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.099369 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.075275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040457
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454016 12.354414
Converged root to diff. 0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -195.569201542566020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0027 %
Double Excitation Contribution : 2.9973 %
||T1||/||T2|| : 5.6889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.946324 |
| 1 6 | 2 1 | 54 | | -0.267153 |
+-----------------------------------------------------------------------------+
| 6 5 1 5 | 3 7 1 2 | 3 74 | 11495 | 0.035027 |
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.082543 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.059955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196980
Printed all double excitations greater than 0.034625
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.096201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4310824283 11.7303495838
2 0.5411472289 14.7253651586
3 0.8611705852 23.4336436631
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -195.592135489669630
@@ 6 2 -195.482070689155250
@@ 6 3 -195.162047332851216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0983 %
Double Excitation Contribution (+/-): 0.2317 % / 0.6700 %
||T1||/||T2|| : 10.4834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.974283 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.038838 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.024671 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.032564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7374 %
Double Excitation Contribution (+/-): 0.3207 % / 0.9419 %
||T1||/||T2|| : 8.8431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.973800 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.031188 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.023900 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.045524 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.031085 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.040389 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.026420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4617 %
Double Excitation Contribution (+/-): 7.1315 % / 92.4068 %
||T1||/||T2|| : 0.0681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.039846 |
| 1 6 | 2 1 | 54 | | 0.051715 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.377851 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.330002 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.262195 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.791894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.013589
Printed all double excitations greater than 0.199538
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.861171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430691 11.719690
2 0.540784 14.715482
3 0.877239 23.870880
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.877239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430731 11.720781
2 0.540805 14.716051
3 0.876229 23.843400
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.876229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430728 11.720711
2 0.540802 14.715959
3 0.876293 23.845136
Converged root to diff. -0.000064 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -195.146925265192095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1114 %
Double Excitation Contribution (+/-): 0.2285 % / 0.6601 %
||T1||/||T2|| : 10.5612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.974270 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.038395 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.024268 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.032153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7764 %
Double Excitation Contribution (+/-): 0.3087 % / 0.9149 %
||T1||/||T2|| : 8.9846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.973879 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.029661 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.022883 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.044990 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.030606 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.039876 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.024898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3891 %
Double Excitation Contribution (+/-): 8.1666 % / 91.4443 %
||T1||/||T2|| : 0.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.036486 |
| 1 6 | 2 1 | 54 | | 0.046551 |
| 2 5 | 1 2 | 46 | | 0.013095 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.356532 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | 0.346099 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.280562 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (-) 17939 | 0.788146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.012475
Printed all double excitations greater than 0.199611
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430270 11.708244
2 0.540374 14.704337
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430269 11.708220
2 0.540373 14.704305
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -195.482844619599206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1264 %
Double Excitation Contribution (+/-): 0.2247 % / 0.6489 %
||T1||/||T2|| : 10.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.974249 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037888 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.023818 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8210 %
Double Excitation Contribution (+/-): 0.2955 % / 0.8836 %
||T1||/||T2|| : 9.1550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 2 1 | 54 | | 0.973967 |
+-----------------------------------------------------------------------------+
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | 0.027932 |
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.044331 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.030001 |
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.039236 |
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | -0.023264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021717
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430147 11.704889
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430147 11.704882
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -195.593071394400198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1308 %
Double Excitation Contribution (+/-): 0.2237 % / 0.6456 %
||T1||/||T2|| : 10.6792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 6 | 1 1 | 53 | | 0.974266 |
+-----------------------------------------------------------------------------+
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.037737 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.023686 |
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.031533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018646
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.118407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4549051484 12.3785987710
2 0.5488545083 14.9350908996
3 0.8781715544 23.8962635697
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.568312769656927
@@ 7 2 -195.474363409753778
@@ 7 3 -195.145046363587056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8919 %
Double Excitation Contribution : 3.1081 %
||T1||/||T2|| : 5.5834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.946293 |
| 1 7 | 2 1 | 57 | | -0.265191 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.035650 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.062110 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.084817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196867
Printed all double excitations greater than 0.035260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6394 %
Double Excitation Contribution : 4.3606 %
||T1||/||T2|| : 4.6832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.260761 |
| 1 7 | 2 1 | 57 | | 0.940724 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | 0.059730 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.067012 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.077671 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.101836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.195591
Printed all double excitations greater than 0.041764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0495 %
Double Excitation Contribution : 99.9505 %
||T1||/||T2|| : 0.0223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.013785 |
| 1 7 | 2 1 | 57 | | -0.005770 |
| 1 7 | 4 1 | 59 | | 0.005692 |
| 3 5 | 1 2 | 46 | | 0.011956 |
| 5 3 | 1 1 | 25 | | 0.007825 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.572187 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.780022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.004450
Printed all double excitations greater than 0.199950
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.878172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454523 12.368188
2 0.548558 14.927025
3 0.895641 24.371626
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.895641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454546 12.368834
2 0.548578 14.927572
3 0.894481 24.340076
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.894481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454544 12.368779
2 0.548576 14.927513
3 0.894554 24.342059
Converged root to diff. -0.000073 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.128663664263570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9351 %
Double Excitation Contribution : 3.0649 %
||T1||/||T2|| : 5.6238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.946280 |
| 1 7 | 2 1 | 57 | | -0.266047 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.035419 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.061265 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.083937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7631 %
Double Excitation Contribution : 4.2369 %
||T1||/||T2|| : 4.7542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.261871 |
| 1 7 | 2 1 | 57 | | 0.941073 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | 0.056681 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.064232 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.076623 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.100758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0523 %
Double Excitation Contribution : 99.9477 %
||T1||/||T2|| : 0.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.014611 |
| 1 7 | 4 1 | 59 | | 0.005267 |
| 3 5 | 1 2 | 46 | | 0.012976 |
| 5 3 | 1 1 | 25 | | 0.008806 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.588607 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | 18412 | -0.768226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.004575
Printed all double excitations greater than 0.199948
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454116 12.357117
2 0.548221 14.917844
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454115 12.357104
2 0.548220 14.917830
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -195.474997747475356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9899 %
Double Excitation Contribution : 3.0101 %
||T1||/||T2|| : 5.6764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.946272 |
| 1 7 | 2 1 | 57 | | -0.267098 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.035107 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.060203 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.082809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196967
Printed all double excitations greater than 0.034699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9081 %
Double Excitation Contribution : 4.0919 %
||T1||/||T2|| : 4.8413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.263201 |
| 1 7 | 2 1 | 57 | | 0.941472 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | 0.053234 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | 0.061023 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.075275 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.099369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195865
Printed all double excitations greater than 0.040457
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454016 12.354414
Converged root to diff. 0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -195.569201542565992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0027 %
Double Excitation Contribution : 2.9973 %
||T1||/||T2|| : 5.6889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.946324 |
| 1 7 | 2 1 | 57 | | -0.267153 |
+-----------------------------------------------------------------------------+
| 7 5 1 5 | 2 11 3 2 | 16 78 | 14704 | 0.035027 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.059955 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.082543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.196980
Printed all double excitations greater than 0.034625
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.096201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4310824283 11.7303495839
2 0.5411472289 14.7253651587
3 0.8611705851 23.4336436613
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -195.592135489665878
@@ 7 2 -195.482070689151982
@@ 7 3 -195.162047332918064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0983 %
Double Excitation Contribution (+/-): 0.2317 % / 0.6700 %
||T1||/||T2|| : 10.4834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.974283 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.024671 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.032564 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.038838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7374 %
Double Excitation Contribution (+/-): 0.3207 % / 0.9419 %
||T1||/||T2|| : 8.8431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.973800 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.026420 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.031188 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.023900 |
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.031085 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.040389 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.045524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022473
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4617 %
Double Excitation Contribution (+/-): 7.1315 % / 92.4068 %
||T1||/||T2|| : 0.0681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.039846 |
| 1 7 | 2 1 | 57 | | 0.051715 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.262195 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.377848 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.329999 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.791897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.013589
Printed all double excitations greater than 0.199538
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.861171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430691 11.719690
2 0.540784 14.715482
3 0.877239 23.870880
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.877239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430731 11.720781
2 0.540805 14.716051
3 0.876229 23.843400
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.876229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430728 11.720711
2 0.540802 14.715959
3 0.876293 23.845136
Converged root to diff. -0.000064 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -195.146925265189452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1114 %
Double Excitation Contribution (+/-): 0.2285 % / 0.6601 %
||T1||/||T2|| : 10.5612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.974270 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.024268 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.032153 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.038395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7764 %
Double Excitation Contribution (+/-): 0.3087 % / 0.9149 %
||T1||/||T2|| : 8.9846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.973879 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.024898 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.029661 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.022883 |
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.030606 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.039876 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.044990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022124
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3891 %
Double Excitation Contribution (+/-): 8.1666 % / 91.4443 %
||T1||/||T2|| : 0.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.036486 |
| 1 7 | 2 1 | 57 | | 0.046551 |
| 3 5 | 1 2 | 46 | | 0.013095 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.280562 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.356533 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | 0.346100 |
| 8 5 1 6 | 3 8 2 1 | 6 59 | (-) 18412 | 0.788144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.012475
Printed all double excitations greater than 0.199611
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430270 11.708244
2 0.540374 14.704337
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430269 11.708220
2 0.540373 14.704305
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -195.482844619599092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1264 %
Double Excitation Contribution (+/-): 0.2247 % / 0.6489 %
||T1||/||T2|| : 10.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.974249 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.023818 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031674 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8210 %
Double Excitation Contribution (+/-): 0.2955 % / 0.8836 %
||T1||/||T2|| : 9.1550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 2 1 | 57 | | 0.973967 |
+-----------------------------------------------------------------------------+
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | 0.023264 |
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | 0.027932 |
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.030001 |
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.039236 |
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.044331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021717
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430147 11.704889
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.430147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.430147 11.704882
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -195.593071394400255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1308 %
Double Excitation Contribution (+/-): 0.2237 % / 0.6456 %
||T1||/||T2|| : 10.6792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 7 | 1 1 | 56 | | 0.974266 |
+-----------------------------------------------------------------------------+
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.023686 |
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.031533 |
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.037737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.199129
Printed all double excitations greater than 0.018646
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.169564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4204279886 11.4404275302
2 0.4257855311 11.5862136782
3 0.9253548107 25.1801852832
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.602789929420879
@@ 8 2 -195.597432386897083
@@ 8 3 -195.097863107361803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7757 %
Double Excitation Contribution : 3.2243 %
||T1||/||T2|| : 5.4785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.695018 |
| 3 6 | 1 1 | 30 | | 0.695017 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.055754 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.065132 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.055754 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.065132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196749
Printed all double excitations greater than 0.035913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9466 %
Double Excitation Contribution : 3.0534 %
||T1||/||T2|| : 5.6347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.695558 |
| 3 6 | 1 1 | 30 | | -0.695558 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.052119 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.065448 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.052119 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.065448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196923
Printed all double excitations greater than 0.034948
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0074 %
Double Excitation Contribution : 99.9926 %
||T1||/||T2|| : 0.0086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.004208 |
| 2 7 | 2 1 | 38 | | 0.003172 |
| 2 7 | 3 1 | 39 | | -0.002684 |
| 3 6 | 1 1 | 30 | | -0.004208 |
| 3 6 | 2 1 | 31 | | 0.003171 |
| 3 6 | 3 1 | 32 | | -0.002684 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.626604 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | -0.299189 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.626643 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | -0.299182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199993
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.925355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419967 11.427872
2 0.425307 11.573204
3 0.942245 25.639795
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.942245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419994 11.428610
2 0.425335 11.573964
3 0.941172 25.610581
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.941172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419992 11.428554
2 0.425333 11.573905
3 0.941240 25.612448
Converged root to diff. -0.000069 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.081977726424611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8229 %
Double Excitation Contribution : 3.1771 %
||T1||/||T2|| : 5.5205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.695187 |
| 3 6 | 1 1 | 30 | | 0.695187 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.055032 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.064400 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.055032 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.064400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9914 %
Double Excitation Contribution : 3.0086 %
||T1||/||T2|| : 5.6779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.695719 |
| 3 6 | 1 1 | 30 | | -0.695719 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.051404 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.064695 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.051404 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.064695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.196968
Printed all double excitations greater than 0.034690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0066 %
Double Excitation Contribution : 99.9934 %
||T1||/||T2|| : 0.0081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.003711 |
| 2 7 | 2 1 | 38 | | 0.003219 |
| 2 7 | 3 1 | 39 | | -0.002668 |
| 3 6 | 1 1 | 30 | | -0.003711 |
| 3 6 | 2 1 | 31 | | 0.003219 |
| 3 6 | 3 1 | 32 | | -0.002668 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | 0.625952 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | 7787 | -0.299315 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | 0.625999 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | 12612 | -0.299315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.002000
Printed all double excitations greater than 0.199993
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419280 11.409186
2 0.424595 11.553819
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419279 11.409159
2 0.424594 11.553791
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -195.598623903693777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9062 %
Double Excitation Contribution : 3.0938 %
||T1||/||T2|| : 5.5967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.695487 |
| 3 6 | 1 1 | 30 | | 0.695487 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.053779 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.063123 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.053779 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.063123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0704 %
Double Excitation Contribution : 2.9296 %
||T1||/||T2|| : 5.7562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.696003 |
| 3 6 | 1 1 | 30 | | -0.696003 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | 0.050177 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | 0.063389 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.050177 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.063389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.197049
Printed all double excitations greater than 0.034232
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.419279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.419272 11.408965
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -195.603946147265447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9062 %
Double Excitation Contribution : 3.0938 %
||T1||/||T2|| : 5.5967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.695487 |
| 3 6 | 1 1 | 30 | | 0.695487 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.053779 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.063123 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.053779 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.063123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035178
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.124473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4061616470 11.0522206291
2 0.4283109870 11.6549348274
3 0.8758488644 23.8330599602
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -195.617056270968192
@@ 8 2 -195.594906931057352
@@ 8 3 -195.147369053568809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1246 %
Double Excitation Contribution (+/-): 0.1908 % / 0.6846 %
||T1||/||T2|| : 10.6412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.703043 |
| 3 6 | 1 1 | 30 | | 0.703043 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.026861 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029887 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.026861 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199123
Printed all double excitations greater than 0.018712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0476 %
Double Excitation Contribution (+/-): 0.2058 % / 0.7466 %
||T1||/||T2|| : 10.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.703076 |
| 3 6 | 1 1 | 30 | | 0.703076 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.028588 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029873 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.028588 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199045
Printed all double excitations greater than 0.019518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0494 %
Double Excitation Contribution (+/-): 30.2172 % / 69.7334 %
||T1||/||T2|| : 0.0222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.013662 |
| 2 7 | 2 1 | 38 | | 0.004978 |
| 2 7 | 3 1 | 39 | | -0.005404 |
| 3 6 | 1 1 | 30 | | 0.013662 |
| 3 6 | 2 1 | 31 | | -0.004978 |
| 3 6 | 3 1 | 32 | | 0.005404 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.543214 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.525909 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.245254 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.525909 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.245254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.004444
Printed all double excitations greater than 0.199951
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.875849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405647 11.038205
2 0.427832 11.641909
3 0.893609 24.316331
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.893609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405698 11.039601
2 0.427883 11.643292
3 0.892446 24.284684
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.892446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405695 11.039509
2 0.427880 11.643201
3 0.892522 24.286768
Converged root to diff. -0.000077 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -195.130695597903838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1387 %
Double Excitation Contribution (+/-): 0.1878 % / 0.6736 %
||T1||/||T2|| : 10.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.703092 |
| 3 6 | 1 1 | 30 | | 0.703092 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.026485 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029517 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.026485 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.029517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199137
Printed all double excitations greater than 0.018562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0634 %
Double Excitation Contribution (+/-): 0.2025 % / 0.7341 %
||T1||/||T2|| : 10.2845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.703132 |
| 3 6 | 1 1 | 30 | | 0.703132 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.028197 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.029489 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.028197 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.029489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0429 %
Double Excitation Contribution (+/-): 26.7389 % / 73.2182 %
||T1||/||T2|| : 0.0207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.012296 |
| 2 7 | 2 1 | 38 | | 0.005219 |
| 2 7 | 3 1 | 39 | | -0.005422 |
| 3 6 | 1 1 | 30 | | 0.012296 |
| 3 6 | 2 1 | 31 | | -0.005219 |
| 3 6 | 3 1 | 32 | | 0.005422 |
+-----------------------------------------------------------------------------+
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.510746 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | 0.538255 |
| 1 8 6 6 | 3 3 1 1 | 55 54 | (-) 7787 | -0.251593 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.538255 |
| 3 5 5 6 | 7 6 2 1 | 52 57 | (-) 12612 | 0.251593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.004142
Printed all double excitations greater than 0.199957
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404950 11.019260
2 0.427189 11.624403
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404949 11.019219
2 0.427187 11.624363
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -195.596030435511011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1587 %
Double Excitation Contribution (+/-): 0.1836 % / 0.6577 %
||T1||/||T2|| : 10.8564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.703164 |
| 3 6 | 1 1 | 30 | | 0.703164 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025946 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.028983 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.025946 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.028983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0859 %
Double Excitation Contribution (+/-): 0.1979 % / 0.7163 %
||T1||/||T2|| : 10.4112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | -0.703212 |
| 3 6 | 1 1 | 30 | | 0.703212 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.027630 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.028940 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.027630 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.028940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019122
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404923 11.018503
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -195.618295384493820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1595 %
Double Excitation Contribution (+/-): 0.1835 % / 0.6570 %
||T1||/||T2|| : 10.8617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.703167 |
| 3 6 | 1 1 | 30 | | 0.703167 |
+-----------------------------------------------------------------------------+
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.025925 |
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.028963 |
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.025925 |
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.028963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9959
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018336
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -195.4947421374
Total MP2 energy: -196.0117027881
Total CC2 energy: -196.0133483684
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8132831 | 22.13056 | 178495.005 | 98.45 |
| ^1Ag | 2 | 0.9586987 | 26.08752 | 210410.033 | 97.63 |
| ^1Ag | 3 | 1.3372777 | 36.38918 | 293498.527 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7471241 | 20.33028 | 163974.778 | 99.54 |
| ^3Ag | 2 | 0.7814503 | 21.26435 | 171508.522 | 99.44 |
| ^3Ag | 3 | 1.2610387 | 34.31461 | 276765.995 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4014369 | 10.92365 | 88105.205 | 96.93 |
| ^1B3u | 2 | 1.2699915 | 34.55823 | 278730.920 | 96.87 |
| ^1B3u | 3 | 1.3377880 | 36.40306 | 293610.519 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3834262 | 10.43356 | 84152.330 | 98.99 |
| ^3B3u | 2 | 1.2285413 | 33.43031 | 269633.650 | 99.11 |
| ^3B3u | 3 | 1.3246491 | 36.04554 | 290726.866 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4014371 | 10.92366 | 88105.262 | 96.93 |
| ^1B2u | 2 | 1.2699917 | 34.55823 | 278730.964 | 96.87 |
| ^1B2u | 3 | 1.3377878 | 36.40306 | 293610.479 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3834262 | 10.43356 | 84152.314 | 98.99 |
| ^3B2u | 2 | 1.2285413 | 33.43031 | 269633.652 | 99.11 |
| ^3B2u | 3 | 1.3246493 | 36.04554 | 290726.917 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8065533 | 21.94743 | 177017.978 | 98.19 |
| ^1B1g | 2 | 0.8132827 | 22.13055 | 178494.909 | 97.97 |
| ^1B1g | 3 | 1.5532593 | 42.26634 | 340901.010 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7814494 | 21.26432 | 171508.309 | 99.44 |
| ^3B1g | 2 | 0.8067900 | 21.95387 | 177069.939 | 99.36 |
| ^3B1g | 3 | 1.5532575 | 42.26629 | 340900.619 | 0.06 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4175453 | 11.36198 | 91640.593 | 97.75 |
| ^1B1u | 2 | 0.4505828 | 12.26098 | 98891.490 | 97.48 |
| ^1B1u | 3 | 1.2981177 | 35.32358 | 284903.903 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3751611 | 10.20865 | 82338.333 | 99.37 |
| ^3B1u | 2 | 0.4020556 | 10.94049 | 88240.993 | 99.30 |
| ^3B1u | 3 | 1.2473563 | 33.94229 | 273763.063 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4520613 | 12.30121 | 99215.979 | 97.77 |
| ^1B2g | 2 | 0.5456930 | 14.84906 | 119765.778 | 97.20 |
| ^1B2g | 3 | 1.3484556 | 36.69334 | 295951.797 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4277897 | 11.64075 | 93888.995 | 99.28 |
| ^3B2g | 2 | 0.5368492 | 14.60841 | 117824.772 | 99.11 |
| ^3B2g | 3 | 1.3280866 | 36.13907 | 291481.309 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4520612 | 12.30121 | 99215.970 | 97.77 |
| ^1B3g | 2 | 0.5456930 | 14.84906 | 119765.765 | 97.20 |
| ^1B3g | 3 | 1.3484552 | 36.69333 | 295951.700 | 95.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4277899 | 11.64075 | 93889.026 | 99.28 |
| ^3B3g | 2 | 0.5368485 | 14.60839 | 117824.633 | 99.11 |
| ^3B3g | 3 | 1.3280851 | 36.13903 | 291480.991 | 99.23 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4175453 | 11.36199 | 91640.597 | 97.75 |
| ^1Au | 2 | 0.4225862 | 11.49916 | 92746.960 | 97.83 |
| ^1Au | 3 | 1.6775963 | 45.64972 | 368189.826 | 0.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4020556 | 10.94049 | 88240.993 | 99.30 |
| ^3Au | 2 | 0.4245881 | 11.55363 | 93186.311 | 99.25 |
| ^3Au | 3 | 1.6777689 | 45.65441 | 368227.705 | 0.00 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.2000652770
2 ^1Ag -195.0546497082
3 ^1Ag -194.6760706729
1 ^3Ag -195.2662243019
2 ^3Ag -195.2318980362
3 ^3Ag -194.7523096963
1 ^1B3u -195.6119115122
2 ^1B3u -194.7433568400
3 ^1B3u -194.6755603996
1 ^3B3u -195.6299221388
2 ^3B3u -194.7848070525
3 ^3B3u -194.6886992896
1 ^1B2u -195.6119112557
2 ^1B2u -194.7433566381
3 ^1B2u -194.6755605784
1 ^3B2u -195.6299222091
2 ^3B2u -194.7848070415
3 ^3B2u -194.6886990548
1 ^1B1g -195.2067951090
2 ^1B1g -195.2000657126
3 ^1B1g -194.4600890641
1 ^3B1g -195.2318990064
2 ^3B1g -195.2065583541
3 ^3B1g -194.4600908481
1 ^1B1u -195.5958031015
2 ^1B1u -195.5627655800
3 ^1B1u -194.7152306582
1 ^3B1u -195.6381873134
2 ^3B1u -195.6112928170
3 ^3B1u -194.7659920617
1 ^1B2g -195.5612871001
2 ^1B2g -195.4676553277
3 ^1B2g -194.6648927504
1 ^3B2g -195.5855586247
2 ^3B2g -195.4764992031
3 ^3B2g -194.6852617932
1 ^1B3g -195.5612871415
2 ^1B3g -195.4676553873
3 ^1B3g -194.6648931934
1 ^3B3g -195.5855584868
2 ^3B3g -195.4764998353
3 ^3B3g -194.6852632393
1 ^1Au -195.5958030834
2 ^1Au -195.5907621214
3 ^1Au -194.3357520672
1 ^3Au -195.6112928164
2 ^3Au -195.5887602902
3 ^3Au -194.3355794773
Total SCF energy: -195.4947421374
Total RSTAR energy: -196.0133483684
Total CCSD energy: -196.0138537847
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8095042 | 22.02773 | 177665.627 | 97.94 |
| ^1Ag | 2 | 0.9643252 | 26.24062 | 211644.921 | 97.06 |
| ^1Ag | 3 | 1.0693359 | 29.09811 | 234692.099 | 1.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7442340 | 20.25164 | 163340.479 | 99.51 |
| ^3Ag | 2 | 0.7788025 | 21.19229 | 170927.388 | 99.36 |
| ^3Ag | 3 | 1.1156459 | 30.35827 | 244855.978 | 0.47 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4075791 | 11.09079 | 89453.263 | 96.93 |
| ^1B3u | 2 | 1.1153984 | 30.35153 | 244801.649 | 0.03 |
| ^1B3u | 3 | 1.2134442 | 33.01950 | 266320.215 | 12.94 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3890216 | 10.58582 | 85380.364 | 99.09 |
| ^3B3u | 2 | 1.0644808 | 28.96600 | 233626.533 | 0.08 |
| ^3B3u | 3 | 1.1109725 | 30.23110 | 243830.277 | 1.68 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4075791 | 11.09079 | 89453.263 | 96.93 |
| ^1B2u | 2 | 1.1153984 | 30.35153 | 244801.649 | 0.03 |
| ^1B2u | 3 | 1.2134442 | 33.01950 | 266320.215 | 12.94 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3890216 | 10.58582 | 85380.364 | 99.09 |
| ^3B2u | 2 | 1.0644808 | 28.96600 | 233626.534 | 0.08 |
| ^3B2u | 3 | 1.1109725 | 30.23110 | 243830.277 | 1.68 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8036204 | 21.86762 | 176374.295 | 97.59 |
| ^1B1g | 2 | 0.8095043 | 22.02773 | 177665.666 | 97.11 |
| ^1B1g | 3 | 1.0863676 | 29.56157 | 238430.135 | 0.21 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7788025 | 21.19229 | 170927.388 | 99.36 |
| ^3B1g | 2 | 0.8031916 | 21.85596 | 176280.185 | 99.21 |
| ^3B1g | 3 | 1.0483379 | 28.52672 | 230083.569 | 0.46 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4177782 | 11.36832 | 91691.706 | 97.44 |
| ^1B1u | 2 | 0.4514013 | 12.28325 | 99071.125 | 97.22 |
| ^1B1u | 3 | 1.1935627 | 32.47849 | 261956.739 | 1.70 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3750472 | 10.20555 | 82313.355 | 99.37 |
| ^3B1u | 2 | 0.4026984 | 10.95798 | 88382.077 | 99.30 |
| ^3B1u | 3 | 1.1451508 | 31.16114 | 251331.554 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4529651 | 12.32581 | 99414.347 | 97.52 |
| ^1B2g | 2 | 0.5475945 | 14.90080 | 120183.101 | 96.92 |
| ^1B2g | 3 | 1.1184073 | 30.43341 | 245462.019 | 0.26 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4286097 | 11.66306 | 94068.946 | 99.28 |
| ^3B2g | 2 | 0.5388390 | 14.66256 | 118261.497 | 99.13 |
| ^3B2g | 3 | 1.0962006 | 29.82913 | 240588.211 | 0.32 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4529651 | 12.32581 | 99414.347 | 97.52 |
| ^1B3g | 2 | 0.5475945 | 14.90080 | 120183.101 | 96.92 |
| ^1B3g | 3 | 1.1184073 | 30.43341 | 245462.019 | 0.26 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4286097 | 11.66306 | 94068.945 | 99.28 |
| ^3B3g | 2 | 0.5388390 | 14.66256 | 118261.496 | 99.13 |
| ^3B3g | 3 | 1.0962006 | 29.82913 | 240588.211 | 0.32 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4177780 | 11.36832 | 91691.675 | 97.44 |
| ^1Au | 2 | 0.4229002 | 11.50770 | 92815.860 | 97.57 |
| ^1Au | 3 | 1.1695636 | 31.82544 | 256689.534 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4026983 | 10.95798 | 88382.056 | 99.30 |
| ^3Au | 2 | 0.4253062 | 11.57317 | 93343.912 | 99.25 |
| ^3Au | 3 | 1.1244728 | 30.59846 | 246793.248 | 0.02 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.2043496198
2 ^1Ag -195.0495285630
3 ^1Ag -194.9445178912
1 ^3Ag -195.2696197952
2 ^3Ag -195.2350512933
3 ^3Ag -194.8982078480
1 ^1B3u -195.6062747251
2 ^1B3u -194.8984553926
3 ^1B3u -194.8004095881
1 ^3B3u -195.6248322168
2 ^3B3u -194.9493729644
3 ^3B3u -194.9028812871
1 ^1B2u -195.6062747248
2 ^1B2u -194.8984553933
3 ^1B2u -194.8004095889
1 ^3B2u -195.6248322168
2 ^3B2u -194.9493729643
3 ^3B2u -194.9028812871
1 ^1B1g -195.2102333574
2 ^1B1g -195.2043494393
3 ^1B1g -194.9274861462
1 ^3B1g -195.2350512952
2 ^3B1g -195.2106621576
3 ^3B1g -194.9655159007
1 ^1B1u -195.5960756303
2 ^1B1u -195.5624525221
3 ^1B1u -194.8202910470
1 ^3B1u -195.6388065379
2 ^3B1u -195.6111554098
3 ^3B1u -194.8687029565
1 ^1B2g -195.5608886867
2 ^1B2g -195.4662592820
3 ^1B2g -194.8954465261
1 ^3B2g -195.5852441271
2 ^3B2g -195.4750147523
3 ^3B2g -194.9176532265
1 ^1B3g -195.5608886867
2 ^1B3g -195.4662592820
3 ^1B3g -194.8954465260
1 ^3B3g -195.5852441294
2 ^3B3g -195.4750147546
3 ^3B3g -194.9176532256
1 ^1Au -195.5960757700
2 ^1Au -195.5909536051
3 ^1Au -194.8442901999
1 ^3Au -195.6111555046
2 ^3Au -195.5885476262
3 ^3Au -194.8893809985
Total SCF energy: -195.4947421374
Total RSTAR energy: -196.0138537847
Total CC3 energy: -196.0232179180
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.8079224 | 21.98469 | 177318.463 | 96.54 |
| ^1Ag | 2 | 0.8806834 | 23.96461 | 193287.652 | 0.85 |
| ^1Ag | 3 | 0.8959750 | 24.38072 | 196643.770 | 3.38 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.7459833 | 20.29924 | 163724.403 | 99.34 |
| ^3Ag | 2 | 0.7791471 | 21.20167 | 171003.022 | 99.04 |
| ^3Ag | 3 | 0.9002312 | 24.49654 | 197577.913 | 2.16 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4093774 | 11.13973 | 89847.962 | 96.07 |
| ^1B3u | 2 | 0.9030928 | 24.57441 | 198205.962 | 0.02 |
| ^1B3u | 3 | 1.0169970 | 27.67390 | 223205.037 | 0.83 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3915236 | 10.65390 | 85929.496 | 98.82 |
| ^3B3u | 2 | 0.8699361 | 23.67216 | 190928.893 | 0.03 |
| ^3B3u | 3 | 0.9101168 | 24.76554 | 199747.541 | 0.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4093774 | 11.13973 | 89847.962 | 96.07 |
| ^1B2u | 2 | 0.9030928 | 24.57441 | 198205.962 | 0.02 |
| ^1B2u | 3 | 1.0169970 | 27.67390 | 223205.037 | 0.83 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3915236 | 10.65390 | 85929.496 | 98.82 |
| ^3B2u | 2 | 0.8699361 | 23.67216 | 190928.893 | 0.03 |
| ^3B2u | 3 | 0.9101168 | 24.76554 | 199747.541 | 0.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8033482 | 21.86022 | 176314.540 | 96.30 |
| ^1B1g | 2 | 0.8079215 | 21.98466 | 177318.279 | 94.63 |
| ^1B1g | 3 | 0.8959740 | 24.38069 | 196643.569 | 1.83 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7791481 | 21.20170 | 171003.242 | 99.04 |
| ^3B1g | 2 | 0.8017007 | 21.81539 | 175952.972 | 98.13 |
| ^3B1g | 3 | 0.8531738 | 23.21604 | 187250.006 | 12.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4192755 | 11.40907 | 92020.326 | 96.91 |
| ^1B1u | 2 | 0.4524452 | 12.31166 | 99300.233 | 96.59 |
| ^1B1u | 3 | 0.9412406 | 25.61246 | 206578.432 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3777686 | 10.27961 | 82910.628 | 99.25 |
| ^3B1u | 2 | 0.4049201 | 11.01844 | 88869.685 | 99.16 |
| ^3B1u | 3 | 0.9227274 | 25.10869 | 202515.245 | 0.00 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4540164 | 12.35441 | 99645.076 | 97.00 |
| ^1B2g | 2 | 0.5482202 | 14.91783 | 120320.419 | 95.91 |
| ^1B2g | 3 | 0.8945543 | 24.34206 | 196331.963 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4301465 | 11.70488 | 94406.249 | 99.13 |
| ^3B2g | 2 | 0.5403733 | 14.70431 | 118598.229 | 98.82 |
| ^3B2g | 3 | 0.8762927 | 23.84514 | 192324.005 | 0.39 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4540164 | 12.35441 | 99645.076 | 97.00 |
| ^1B3g | 2 | 0.5482202 | 14.91783 | 120320.419 | 95.91 |
| ^1B3g | 3 | 0.8945543 | 24.34206 | 196331.963 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4301465 | 11.70488 | 94406.249 | 99.13 |
| ^3B3g | 2 | 0.5403733 | 14.70431 | 118598.229 | 98.82 |
| ^3B3g | 3 | 0.8762927 | 23.84514 | 192324.005 | 0.39 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4192718 | 11.40897 | 92019.516 | 96.91 |
| ^1Au | 2 | 0.4245940 | 11.55379 | 93187.614 | 97.07 |
| ^1Au | 3 | 0.9412402 | 25.61245 | 206578.342 | 0.01 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4049225 | 11.01850 | 88870.223 | 99.16 |
| ^3Au | 2 | 0.4271875 | 11.62436 | 93756.814 | 99.09 |
| ^3Au | 3 | 0.8925223 | 24.28677 | 195886.005 | 0.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -195.2152955488
2 ^1Ag -195.1425345650
3 ^1Ag -195.1272429663
1 ^3Ag -195.2772346399
2 ^3Ag -195.2440708114
3 ^3Ag -195.1229866973
1 ^1B3u -195.6138404753
2 ^1B3u -195.1201250994
3 ^1B3u -195.0062209298
1 ^3B3u -195.6316943246
2 ^3B3u -195.1532818625
3 ^3B3u -195.1131011464
1 ^1B2u -195.6138404753
2 ^1B2u -195.1201250994
3 ^1B2u -195.0062209294
1 ^3B2u -195.6316943246
2 ^3B2u -195.1532818625
3 ^3B2u -195.1131011463
1 ^1B1g -195.2198697571
2 ^1B1g -195.2152963840
3 ^1B1g -195.1272438818
1 ^3B1g -195.2440698094
2 ^3B1g -195.2215171815
3 ^3B1g -195.1700441089
1 ^1B1u -195.6039424601
2 ^1B1u -195.5707727632
3 ^1B1u -195.0819773167
1 ^3B1u -195.6454492994
2 ^3B1u -195.6182978362
3 ^3B1u -195.1004905598
1 ^1B2g -195.5692015426
2 ^1B2g -195.4749977475
3 ^1B2g -195.1286636643
1 ^3B2g -195.5930713944
2 ^3B2g -195.4828446196
3 ^3B2g -195.1469252652
1 ^1B3g -195.5692015426
2 ^1B3g -195.4749977475
3 ^1B3g -195.1286636643
1 ^3B3g -195.5930713944
2 ^3B3g -195.4828446196
3 ^3B3g -195.1469252652
1 ^1Au -195.6039461473
2 ^1Au -195.5986239037
3 ^1Au -195.0819777264
1 ^3Au -195.6182953845
2 ^3Au -195.5960304355
3 ^3Au -195.1306955979
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 29412.527 5788.525
Date and time (Linux) : Wed Oct 9 11:42:26 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 10 minutes 13 seconds
Total wall time used in DALTON: 1 hour 36 minutes 29 seconds
Date and time (Linux) : Wed Oct 9 11:42:26 2019
Host name : nazare070.cluster
Reference in New Issue View Git Blame Copy Permalink